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/S6-3-c018c743/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/S6-3-c018c743/inputs/seq.fa: 1 curr_seq: _CCAGGUAAUACCUAAGGGUAUGCUCUCGCCUAUUAUAUGGAGCACGAUAGGCACUGA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CCAGGUAAUACCUAAGGGUAUGCUCUCGCCUAUUAUAUGGAGCACGAUAGGCACUGA 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 57 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: 290 n_atoms_counter: 290 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 57.000000 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/S6-3-c018c743/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/S6-3-c018c743/inputs/seq.fa: 1 curr_seq: _CCAGGUAAUACCUAAGGGUAUGCUCUCGCCUAUUAUAUGGAGCACGAUAGGCACUGA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CCAGGUAAUACCUAAGGGUAUGCUCUCGCCUAUUAUAUGGAGCACGAUAGGCACUGA 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 57 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: 290 n_atoms_counter: 290 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 57.000000 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/S6-3-c018c743/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/S6-3-c018c743/inputs/seq.fa: 1 curr_seq: _CCAGGUAAUACCUAAGGGUAUGCUCUCGCCUAUUAUAUGGAGCACGAUAGGCACUGA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CCAGGUAAUACCUAAGGGUAUGCUCUCGCCUAUUAUAUGGAGCACGAUAGGCACUGA 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 57 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: 290 n_atoms_counter: 290 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 57.000000 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/S6-3-c018c743/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/S6-3-c018c743/inputs/seq.fa: 1 curr_seq: _CCAGGUAAUACCUAAGGGUAUGCUCUCGCCUAUUAUAUGGAGCACGAUAGGCACUGA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CCAGGUAAUACCUAAGGGUAUGCUCUCGCCUAUUAUAUGGAGCACGAUAGGCACUGA 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 57 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: 290 n_atoms_counter: 290 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 57.000000 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/S6-3-c018c743/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/S6-3-c018c743/inputs/seq.fa: 1 curr_seq: _CCAGGUAAUACCUAAGGGUAUGCUCUCGCCUAUUAUAUGGAGCACGAUAGGCACUGA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CCAGGUAAUACCUAAGGGUAUGCUCUCGCCUAUUAUAUGGAGCACGAUAGGCACUGA 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 57 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: 290 n_atoms_counter: 290 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 57.000000 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/S6-3-c018c743/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/S6-3-c018c743/inputs/seq.fa: 1 curr_seq: _CCAGGUAAUACCUAAGGGUAUGCUCUCGCCUAUUAUAUGGAGCACGAUAGGCACUGA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CCAGGUAAUACCUAAGGGUAUGCUCUCGCCUAUUAUAUGGAGCACGAUAGGCACUGA 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 57 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: 290 n_atoms_counter: 290 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 57.000000 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/S6-3-c018c743/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/S6-3-c018c743/inputs/seq.fa: 1 curr_seq: _CCAGGUAAUACCUAAGGGUAUGCUCUCGCCUAUUAUAUGGAGCACGAUAGGCACUGA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CCAGGUAAUACCUAAGGGUAUGCUCUCGCCUAUUAUAUGGAGCACGAUAGGCACUGA 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 57 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: 290 n_atoms_counter: 290 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 57.000000 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/S6-3-c018c743/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/S6-3-c018c743/inputs/seq.fa: 1 curr_seq: _CCAGGUAAUACCUAAGGGUAUGCUCUCGCCUAUUAUAUGGAGCACGAUAGGCACUGA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CCAGGUAAUACCUAAGGGUAUGCUCUCGCCUAUUAUAUGGAGCACGAUAGGCACUGA 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 57 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: 290 n_atoms_counter: 290 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 57.000000 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/S6-3-c018c743/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/S6-3-c018c743/inputs/seq.fa: 1 curr_seq: _CCAGGUAAUACCUAAGGGUAUGCUCUCGCCUAUUAUAUGGAGCACGAUAGGCACUGA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CCAGGUAAUACCUAAGGGUAUGCUCUCGCCUAUUAUAUGGAGCACGAUAGGCACUGA 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 57 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: 290 n_atoms_counter: 290 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 57.000000 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/S6-3-c018c743/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/S6-3-c018c743/inputs/seq.fa: 1 curr_seq: _CCAGGUAAUACCUAAGGGUAUGCUCUCGCCUAUUAUAUGGAGCACGAUAGGCACUGA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CCAGGUAAUACCUAAGGGUAUGCUCUCGCCUAUUAUAUGGAGCACGAUAGGCACUGA 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 57 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: 290 n_atoms_counter: 290 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 57.000000 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: -226.522749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.522749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.522749 (E_RNA) where: Base-Base interactions energy: -4.347 where: short stacking energy: -4.347 Base-Backbone interact. energy: -0.000 local terms energy: -222.175786 where: bonds (distance) C4'-P energy: -55.380 bonds (distance) P-C4' energy: -51.890 flat angles C4'-P-C4' energy: -41.851 flat angles P-C4'-P energy: -47.873 tors. eta vs tors. theta energy: -25.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -226.522749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.522749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.522749 (E_RNA) where: Base-Base interactions energy: -4.347 where: short stacking energy: -4.347 Base-Backbone interact. energy: -0.000 local terms energy: -222.175786 where: bonds (distance) C4'-P energy: -55.380 bonds (distance) P-C4' energy: -51.890 flat angles C4'-P-C4' energy: -41.851 flat angles P-C4'-P energy: -47.873 tors. eta vs tors. theta energy: -25.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -226.522749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.522749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.522749 (E_RNA) where: Base-Base interactions energy: -4.347 where: short stacking energy: -4.347 Base-Backbone interact. energy: -0.000 local terms energy: -222.175786 where: bonds (distance) C4'-P energy: -55.380 bonds (distance) P-C4' energy: -51.890 flat angles C4'-P-C4' energy: -41.851 flat angles P-C4'-P energy: -47.873 tors. eta vs tors. theta energy: -25.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -226.522749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.522749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.522749 (E_RNA) where: Base-Base interactions energy: -4.347 where: short stacking energy: -4.347 Base-Backbone interact. energy: -0.000 local terms energy: -222.175786 where: bonds (distance) C4'-P energy: -55.380 bonds (distance) P-C4' energy: -51.890 flat angles C4'-P-C4' energy: -41.851 flat angles P-C4'-P energy: -47.873 tors. eta vs tors. theta energy: -25.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -226.522749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.522749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.522749 (E_RNA) where: Base-Base interactions energy: -4.347 where: short stacking energy: -4.347 Base-Backbone interact. energy: -0.000 local terms energy: -222.175786 where: bonds (distance) C4'-P energy: -55.380 bonds (distance) P-C4' energy: -51.890 flat angles C4'-P-C4' energy: -41.851 flat angles P-C4'-P energy: -47.873 tors. eta vs tors. theta energy: -25.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -226.522749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.522749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.522749 (E_RNA) where: Base-Base interactions energy: -4.347 where: short stacking energy: -4.347 Base-Backbone interact. energy: -0.000 local terms energy: -222.175786 where: bonds (distance) C4'-P energy: -55.380 bonds (distance) P-C4' energy: -51.890 flat angles C4'-P-C4' energy: -41.851 flat angles P-C4'-P energy: -47.873 tors. eta vs tors. theta energy: -25.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -226.522749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.522749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.522749 (E_RNA) where: Base-Base interactions energy: -4.347 where: short stacking energy: -4.347 Base-Backbone interact. energy: -0.000 local terms energy: -222.175786 where: bonds (distance) C4'-P energy: -55.380 bonds (distance) P-C4' energy: -51.890 flat angles C4'-P-C4' energy: -41.851 flat angles P-C4'-P energy: -47.873 tors. eta vs tors. theta energy: -25.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -226.522749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.522749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.522749 (E_RNA) where: Base-Base interactions energy: -4.347 where: short stacking energy: -4.347 Base-Backbone interact. energy: -0.000 local terms energy: -222.175786 where: bonds (distance) C4'-P energy: -55.380 bonds (distance) P-C4' energy: -51.890 flat angles C4'-P-C4' energy: -41.851 flat angles P-C4'-P energy: -47.873 tors. eta vs tors. theta energy: -25.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -226.522749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.522749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.522749 (E_RNA) where: Base-Base interactions energy: -4.347 where: short stacking energy: -4.347 Base-Backbone interact. energy: -0.000 local terms energy: -222.175786 where: bonds (distance) C4'-P energy: -55.380 bonds (distance) P-C4' energy: -51.890 flat angles C4'-P-C4' energy: -41.851 flat angles P-C4'-P energy: -47.873 tors. eta vs tors. theta energy: -25.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -226.522749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.522749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.522749 (E_RNA) where: Base-Base interactions energy: -4.347 where: short stacking energy: -4.347 Base-Backbone interact. energy: -0.000 local terms energy: -222.175786 where: bonds (distance) C4'-P energy: -55.380 bonds (distance) P-C4' energy: -51.890 flat angles C4'-P-C4' energy: -41.851 flat angles P-C4'-P energy: -47.873 tors. eta vs tors. theta energy: -25.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -348.059164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.059164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.059164 (E_RNA) where: Base-Base interactions energy: -174.520 where: short stacking energy: -146.149 Base-Backbone interact. energy: -0.129 local terms energy: -173.409534 where: bonds (distance) C4'-P energy: -35.007 bonds (distance) P-C4' energy: -33.811 flat angles C4'-P-C4' energy: -38.103 flat angles P-C4'-P energy: -25.620 tors. eta vs tors. theta energy: -40.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -276.910512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.910512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.910512 (E_RNA) where: Base-Base interactions energy: -116.941 where: short stacking energy: -111.399 Base-Backbone interact. energy: -0.026 local terms energy: -159.942994 where: bonds (distance) C4'-P energy: -29.005 bonds (distance) P-C4' energy: -40.087 flat angles C4'-P-C4' energy: -39.532 flat angles P-C4'-P energy: -25.723 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: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -347.394953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.394953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.394953 (E_RNA) where: Base-Base interactions energy: -181.509 where: short stacking energy: -120.342 Base-Backbone interact. energy: 0.362 local terms energy: -166.248240 where: bonds (distance) C4'-P energy: -39.744 bonds (distance) P-C4' energy: -33.301 flat angles C4'-P-C4' energy: -36.420 flat angles P-C4'-P energy: -24.933 tors. eta vs tors. theta energy: -31.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -284.501635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.501635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.501635 (E_RNA) where: Base-Base interactions energy: -136.748 where: short stacking energy: -87.943 Base-Backbone interact. energy: -0.460 local terms energy: -147.293450 where: bonds (distance) C4'-P energy: -34.469 bonds (distance) P-C4' energy: -36.856 flat angles C4'-P-C4' energy: -36.753 flat angles P-C4'-P energy: -23.635 tors. eta vs tors. theta energy: -15.580 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: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -257.167669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.167669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.167669 (E_RNA) where: Base-Base interactions energy: -106.789 where: short stacking energy: -91.018 Base-Backbone interact. energy: -0.961 local terms energy: -149.418188 where: bonds (distance) C4'-P energy: -36.020 bonds (distance) P-C4' energy: -36.551 flat angles C4'-P-C4' energy: -38.162 flat angles P-C4'-P energy: -21.145 tors. eta vs tors. theta energy: -17.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -296.353496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.353496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.353496 (E_RNA) where: Base-Base interactions energy: -171.083 where: short stacking energy: -90.246 Base-Backbone interact. energy: 0.577 local terms energy: -125.848320 where: bonds (distance) C4'-P energy: -29.088 bonds (distance) P-C4' energy: -40.121 flat angles C4'-P-C4' energy: -32.877 flat angles P-C4'-P energy: -17.977 tors. eta vs tors. theta energy: -5.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -225.935747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.935747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.935747 (E_RNA) where: Base-Base interactions energy: -6.933 where: short stacking energy: -6.933 Base-Backbone interact. energy: -0.000 local terms energy: -219.002706 where: bonds (distance) C4'-P energy: -54.908 bonds (distance) P-C4' energy: -49.864 flat angles C4'-P-C4' energy: -41.921 flat angles P-C4'-P energy: -47.361 tors. eta vs tors. theta energy: -24.948 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: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -225.971595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.971595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.971595 (E_RNA) where: Base-Base interactions energy: -6.932 where: short stacking energy: -6.932 Base-Backbone interact. energy: -0.000 local terms energy: -219.039913 where: bonds (distance) C4'-P energy: -54.908 bonds (distance) P-C4' energy: -49.864 flat angles C4'-P-C4' energy: -41.921 flat angles P-C4'-P energy: -47.361 tors. eta vs tors. theta energy: -24.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -225.970098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.970098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.970098 (E_RNA) where: Base-Base interactions energy: -6.930 where: short stacking energy: -6.930 Base-Backbone interact. energy: -0.000 local terms energy: -219.039913 where: bonds (distance) C4'-P energy: -54.908 bonds (distance) P-C4' energy: -49.864 flat angles C4'-P-C4' energy: -41.921 flat angles P-C4'-P energy: -47.361 tors. eta vs tors. theta energy: -24.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -226.285665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.285665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.285665 (E_RNA) where: Base-Base interactions energy: -7.246 where: short stacking energy: -7.246 Base-Backbone interact. energy: -0.000 local terms energy: -219.039913 where: bonds (distance) C4'-P energy: -54.908 bonds (distance) P-C4' energy: -49.864 flat angles C4'-P-C4' energy: -41.921 flat angles P-C4'-P energy: -47.361 tors. eta vs tors. theta energy: -24.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -385.510807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.510807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.510807 (E_RNA) where: Base-Base interactions energy: -227.631 where: short stacking energy: -108.520 Base-Backbone interact. energy: -1.546 local terms energy: -156.334317 where: bonds (distance) C4'-P energy: -37.503 bonds (distance) P-C4' energy: -38.721 flat angles C4'-P-C4' energy: -37.720 flat angles P-C4'-P energy: -22.394 tors. eta vs tors. theta energy: -19.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -384.473473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.473473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.473473 (E_RNA) where: Base-Base interactions energy: -204.721 where: short stacking energy: -139.485 Base-Backbone interact. energy: -2.645 local terms energy: -177.107249 where: bonds (distance) C4'-P energy: -38.882 bonds (distance) P-C4' energy: -41.508 flat angles C4'-P-C4' energy: -38.118 flat angles P-C4'-P energy: -24.918 tors. eta vs tors. theta energy: -33.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -344.577555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.577555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.577555 (E_RNA) where: Base-Base interactions energy: -199.079 where: short stacking energy: -132.449 Base-Backbone interact. energy: -0.682 local terms energy: -144.816548 where: bonds (distance) C4'-P energy: -27.197 bonds (distance) P-C4' energy: -33.370 flat angles C4'-P-C4' energy: -35.497 flat angles P-C4'-P energy: -22.364 tors. eta vs tors. theta energy: -26.389 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: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -311.836775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.836775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.836775 (E_RNA) where: Base-Base interactions energy: -159.086 where: short stacking energy: -90.261 Base-Backbone interact. energy: -0.511 local terms energy: -152.239635 where: bonds (distance) C4'-P energy: -36.034 bonds (distance) P-C4' energy: -37.069 flat angles C4'-P-C4' energy: -38.093 flat angles P-C4'-P energy: -20.243 tors. eta vs tors. theta energy: -20.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -286.753962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.753962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.753962 (E_RNA) where: Base-Base interactions energy: -132.384 where: short stacking energy: -95.780 Base-Backbone interact. energy: -0.192 local terms energy: -154.178303 where: bonds (distance) C4'-P energy: -38.759 bonds (distance) P-C4' energy: -37.286 flat angles C4'-P-C4' energy: -32.471 flat angles P-C4'-P energy: -24.861 tors. eta vs tors. theta energy: -20.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -361.210194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.210194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.210194 (E_RNA) where: Base-Base interactions energy: -232.444 where: short stacking energy: -84.939 Base-Backbone interact. energy: -0.438 local terms energy: -128.328204 where: bonds (distance) C4'-P energy: -32.220 bonds (distance) P-C4' energy: -32.248 flat angles C4'-P-C4' energy: -36.218 flat angles P-C4'-P energy: -22.121 tors. eta vs tors. theta energy: -5.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -227.740497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.740497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.740497 (E_RNA) where: Base-Base interactions energy: -105.417 where: short stacking energy: -76.862 Base-Backbone interact. energy: -1.794 local terms energy: -120.528543 where: bonds (distance) C4'-P energy: -30.000 bonds (distance) P-C4' energy: -36.664 flat angles C4'-P-C4' energy: -29.423 flat angles P-C4'-P energy: -18.250 tors. eta vs tors. theta energy: -6.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -220.797452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.797452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.797452 (E_RNA) where: Base-Base interactions energy: -98.363 where: short stacking energy: -65.904 Base-Backbone interact. energy: -1.394 local terms energy: -121.040442 where: bonds (distance) C4'-P energy: -31.108 bonds (distance) P-C4' energy: -34.017 flat angles C4'-P-C4' energy: -29.435 flat angles P-C4'-P energy: -21.393 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: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -183.109429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.109429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.109429 (E_RNA) where: Base-Base interactions energy: -72.445 where: short stacking energy: -70.387 Base-Backbone interact. energy: -0.388 local terms energy: -110.276746 where: bonds (distance) C4'-P energy: -33.517 bonds (distance) P-C4' energy: -22.206 flat angles C4'-P-C4' energy: -24.394 flat angles P-C4'-P energy: -18.376 tors. eta vs tors. theta energy: -11.782 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: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -183.685753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.685753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.685753 (E_RNA) where: Base-Base interactions energy: -84.645 where: short stacking energy: -62.041 Base-Backbone interact. energy: 0.788 local terms energy: -99.828376 where: bonds (distance) C4'-P energy: -29.652 bonds (distance) P-C4' energy: -30.572 flat angles C4'-P-C4' energy: -30.003 flat angles P-C4'-P energy: -13.572 tors. eta vs tors. theta energy: 3.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -452.978762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.978762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.978762 (E_RNA) where: Base-Base interactions energy: -280.823 where: short stacking energy: -131.326 Base-Backbone interact. energy: -1.039 local terms energy: -171.116887 where: bonds (distance) C4'-P energy: -38.417 bonds (distance) P-C4' energy: -36.017 flat angles C4'-P-C4' energy: -37.788 flat angles P-C4'-P energy: -25.973 tors. eta vs tors. theta energy: -32.922 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: 3 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -408.848266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.848266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.848266 (E_RNA) where: Base-Base interactions energy: -249.912 where: short stacking energy: -120.077 Base-Backbone interact. energy: -0.870 local terms energy: -158.066063 where: bonds (distance) C4'-P energy: -37.281 bonds (distance) P-C4' energy: -37.166 flat angles C4'-P-C4' energy: -35.472 flat angles P-C4'-P energy: -24.636 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: 3, replica: 2 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -367.082385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.082385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.082385 (E_RNA) where: Base-Base interactions energy: -208.029 where: short stacking energy: -117.153 Base-Backbone interact. energy: -0.647 local terms energy: -158.406173 where: bonds (distance) C4'-P energy: -33.492 bonds (distance) P-C4' energy: -39.760 flat angles C4'-P-C4' energy: -33.882 flat angles P-C4'-P energy: -24.452 tors. eta vs tors. theta energy: -26.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -316.413773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.413773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.413773 (E_RNA) where: Base-Base interactions energy: -174.150 where: short stacking energy: -113.490 Base-Backbone interact. energy: -1.174 local terms energy: -141.090173 where: bonds (distance) C4'-P energy: -30.774 bonds (distance) P-C4' energy: -34.084 flat angles C4'-P-C4' energy: -32.512 flat angles P-C4'-P energy: -25.227 tors. eta vs tors. theta energy: -18.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -401.445524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.445524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.445524 (E_RNA) where: Base-Base interactions energy: -247.511 where: short stacking energy: -105.672 Base-Backbone interact. energy: -0.071 local terms energy: -153.863969 where: bonds (distance) C4'-P energy: -42.682 bonds (distance) P-C4' energy: -33.444 flat angles C4'-P-C4' energy: -31.529 flat angles P-C4'-P energy: -22.092 tors. eta vs tors. theta energy: -24.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -266.447975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.447975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.447975 (E_RNA) where: Base-Base interactions energy: -128.768 where: short stacking energy: -88.670 Base-Backbone interact. energy: 0.235 local terms energy: -137.914974 where: bonds (distance) C4'-P energy: -34.025 bonds (distance) P-C4' energy: -27.690 flat angles C4'-P-C4' energy: -40.502 flat angles P-C4'-P energy: -18.211 tors. eta vs tors. theta energy: -17.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -254.462182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.462182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.462182 (E_RNA) where: Base-Base interactions energy: -113.442 where: short stacking energy: -71.200 Base-Backbone interact. energy: 1.622 local terms energy: -142.641430 where: bonds (distance) C4'-P energy: -39.385 bonds (distance) P-C4' energy: -39.401 flat angles C4'-P-C4' energy: -29.737 flat angles P-C4'-P energy: -19.482 tors. eta vs tors. theta energy: -14.636 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: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -220.871614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.871614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.871614 (E_RNA) where: Base-Base interactions energy: -111.834 where: short stacking energy: -57.715 Base-Backbone interact. energy: 2.197 local terms energy: -111.234802 where: bonds (distance) C4'-P energy: -34.732 bonds (distance) P-C4' energy: -32.660 flat angles C4'-P-C4' energy: -27.568 flat angles P-C4'-P energy: -18.295 tors. eta vs tors. theta energy: 2.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -202.319846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.319846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.319846 (E_RNA) where: Base-Base interactions energy: -81.372 where: short stacking energy: -68.072 Base-Backbone interact. energy: 0.135 local terms energy: -121.083049 where: bonds (distance) C4'-P energy: -23.137 bonds (distance) P-C4' energy: -32.741 flat angles C4'-P-C4' energy: -31.621 flat angles P-C4'-P energy: -25.415 tors. eta vs tors. theta energy: -8.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -156.660760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.660760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.660760 (E_RNA) where: Base-Base interactions energy: -52.450 where: short stacking energy: -35.618 Base-Backbone interact. energy: -0.702 local terms energy: -103.508011 where: bonds (distance) C4'-P energy: -36.221 bonds (distance) P-C4' energy: -29.796 flat angles C4'-P-C4' energy: -26.864 flat angles P-C4'-P energy: -16.742 tors. eta vs tors. theta energy: 6.114 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: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -475.787429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.787429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.787429 (E_RNA) where: Base-Base interactions energy: -311.989 where: short stacking energy: -131.273 Base-Backbone interact. energy: -0.365 local terms energy: -163.433647 where: bonds (distance) C4'-P energy: -37.205 bonds (distance) P-C4' energy: -39.636 flat angles C4'-P-C4' energy: -32.337 flat angles P-C4'-P energy: -21.057 tors. eta vs tors. theta energy: -33.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -426.494664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.494664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.494664 (E_RNA) where: Base-Base interactions energy: -255.269 where: short stacking energy: -124.562 Base-Backbone interact. energy: -1.627 local terms energy: -169.598841 where: bonds (distance) C4'-P energy: -40.158 bonds (distance) P-C4' energy: -33.983 flat angles C4'-P-C4' energy: -32.535 flat angles P-C4'-P energy: -31.861 tors. eta vs tors. theta energy: -31.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -373.460523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.460523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.460523 (E_RNA) where: Base-Base interactions energy: -231.063 where: short stacking energy: -103.403 Base-Backbone interact. energy: -2.117 local terms energy: -140.280331 where: bonds (distance) C4'-P energy: -30.562 bonds (distance) P-C4' energy: -37.922 flat angles C4'-P-C4' energy: -34.830 flat angles P-C4'-P energy: -17.923 tors. eta vs tors. theta energy: -19.043 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: 6 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -456.389994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.389994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.389994 (E_RNA) where: Base-Base interactions energy: -298.771 where: short stacking energy: -133.889 Base-Backbone interact. energy: -0.366 local terms energy: -157.253042 where: bonds (distance) C4'-P energy: -31.882 bonds (distance) P-C4' energy: -31.785 flat angles C4'-P-C4' energy: -36.298 flat angles P-C4'-P energy: -21.323 tors. eta vs tors. theta energy: -35.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -305.706595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.706595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.706595 (E_RNA) where: Base-Base interactions energy: -163.895 where: short stacking energy: -90.695 Base-Backbone interact. energy: -0.993 local terms energy: -140.818802 where: bonds (distance) C4'-P energy: -35.932 bonds (distance) P-C4' energy: -39.842 flat angles C4'-P-C4' energy: -35.823 flat angles P-C4'-P energy: -17.680 tors. eta vs tors. theta energy: -11.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -289.847676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.847676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.847676 (E_RNA) where: Base-Base interactions energy: -144.726 where: short stacking energy: -79.424 Base-Backbone interact. energy: 4.556 local terms energy: -149.678303 where: bonds (distance) C4'-P energy: -36.933 bonds (distance) P-C4' energy: -40.891 flat angles C4'-P-C4' energy: -30.185 flat angles P-C4'-P energy: -19.824 tors. eta vs tors. theta energy: -21.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -255.617500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.617500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.617500 (E_RNA) where: Base-Base interactions energy: -138.995 where: short stacking energy: -70.654 Base-Backbone interact. energy: -1.750 local terms energy: -114.871574 where: bonds (distance) C4'-P energy: -23.708 bonds (distance) P-C4' energy: -37.360 flat angles C4'-P-C4' energy: -25.370 flat angles P-C4'-P energy: -20.341 tors. eta vs tors. theta energy: -8.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -224.214556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.214556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.214556 (E_RNA) where: Base-Base interactions energy: -98.593 where: short stacking energy: -80.602 Base-Backbone interact. energy: 1.021 local terms energy: -126.642704 where: bonds (distance) C4'-P energy: -31.613 bonds (distance) P-C4' energy: -40.183 flat angles C4'-P-C4' energy: -32.511 flat angles P-C4'-P energy: -15.866 tors. eta vs tors. theta energy: -6.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -202.781298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.781298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.781298 (E_RNA) where: Base-Base interactions energy: -81.373 where: short stacking energy: -67.317 Base-Backbone interact. energy: -0.542 local terms energy: -120.866997 where: bonds (distance) C4'-P energy: -36.430 bonds (distance) P-C4' energy: -29.628 flat angles C4'-P-C4' energy: -35.499 flat angles P-C4'-P energy: -12.664 tors. eta vs tors. theta energy: -6.646 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: 9 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -211.180325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.180325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.180325 (E_RNA) where: Base-Base interactions energy: -105.295 where: short stacking energy: -69.293 Base-Backbone interact. energy: -0.148 local terms energy: -105.737612 where: bonds (distance) C4'-P energy: -28.064 bonds (distance) P-C4' energy: -26.946 flat angles C4'-P-C4' energy: -37.380 flat angles P-C4'-P energy: -17.955 tors. eta vs tors. theta energy: 4.607 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: 1, replica: 1 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -493.108061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.108061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.108061 (E_RNA) where: Base-Base interactions energy: -329.059 where: short stacking energy: -135.921 Base-Backbone interact. energy: -0.115 local terms energy: -163.933956 where: bonds (distance) C4'-P energy: -38.196 bonds (distance) P-C4' energy: -39.216 flat angles C4'-P-C4' energy: -29.830 flat angles P-C4'-P energy: -24.181 tors. eta vs tors. theta energy: -32.510 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: 3 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -454.211749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.211749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.211749 (E_RNA) where: Base-Base interactions energy: -284.163 where: short stacking energy: -131.297 Base-Backbone interact. energy: -1.897 local terms energy: -168.151164 where: bonds (distance) C4'-P energy: -36.798 bonds (distance) P-C4' energy: -40.050 flat angles C4'-P-C4' energy: -40.089 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: -28.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -469.493370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.493370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.493370 (E_RNA) where: Base-Base interactions energy: -316.918 where: short stacking energy: -143.485 Base-Backbone interact. energy: 2.965 local terms energy: -155.540692 where: bonds (distance) C4'-P energy: -34.140 bonds (distance) P-C4' energy: -34.734 flat angles C4'-P-C4' energy: -33.809 flat angles P-C4'-P energy: -24.668 tors. eta vs tors. theta energy: -28.191 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: 4, replica: 2 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -396.774972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.774972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.774972 (E_RNA) where: Base-Base interactions energy: -254.621 where: short stacking energy: -125.898 Base-Backbone interact. energy: -1.912 local terms energy: -140.241958 where: bonds (distance) C4'-P energy: -30.640 bonds (distance) P-C4' energy: -38.124 flat angles C4'-P-C4' energy: -29.751 flat angles P-C4'-P energy: -22.205 tors. eta vs tors. theta energy: -19.522 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: 8 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -308.544899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.544899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.544899 (E_RNA) where: Base-Base interactions energy: -166.958 where: short stacking energy: -103.184 Base-Backbone interact. energy: 0.270 local terms energy: -141.856854 where: bonds (distance) C4'-P energy: -37.601 bonds (distance) P-C4' energy: -35.215 flat angles C4'-P-C4' energy: -36.946 flat angles P-C4'-P energy: -15.719 tors. eta vs tors. theta energy: -16.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -293.975910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.975910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.975910 (E_RNA) where: Base-Base interactions energy: -172.664 where: short stacking energy: -107.226 Base-Backbone interact. energy: 1.293 local terms energy: -122.604642 where: bonds (distance) C4'-P energy: -28.404 bonds (distance) P-C4' energy: -35.434 flat angles C4'-P-C4' energy: -24.759 flat angles P-C4'-P energy: -14.074 tors. eta vs tors. theta energy: -19.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -238.945745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.945745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.945745 (E_RNA) where: Base-Base interactions energy: -111.365 where: short stacking energy: -58.216 Base-Backbone interact. energy: -1.384 local terms energy: -126.197221 where: bonds (distance) C4'-P energy: -32.005 bonds (distance) P-C4' energy: -37.828 flat angles C4'-P-C4' energy: -31.875 flat angles P-C4'-P energy: -20.926 tors. eta vs tors. theta energy: -3.564 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: 7 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -193.900853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.900853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.900853 (E_RNA) where: Base-Base interactions energy: -84.994 where: short stacking energy: -64.826 Base-Backbone interact. energy: 0.658 local terms energy: -109.565330 where: bonds (distance) C4'-P energy: -32.342 bonds (distance) P-C4' energy: -33.887 flat angles C4'-P-C4' energy: -32.805 flat angles P-C4'-P energy: -10.200 tors. eta vs tors. theta energy: -0.331 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: 9 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -243.182939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.182939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.182939 (E_RNA) where: Base-Base interactions energy: -115.280 where: short stacking energy: -65.010 Base-Backbone interact. energy: -1.455 local terms energy: -126.447871 where: bonds (distance) C4'-P energy: -27.784 bonds (distance) P-C4' energy: -36.420 flat angles C4'-P-C4' energy: -30.053 flat angles P-C4'-P energy: -26.604 tors. eta vs tors. theta energy: -5.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -171.906078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.906078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.906078 (E_RNA) where: Base-Base interactions energy: -52.499 where: short stacking energy: -40.861 Base-Backbone interact. energy: -0.337 local terms energy: -119.070342 where: bonds (distance) C4'-P energy: -31.034 bonds (distance) P-C4' energy: -35.616 flat angles C4'-P-C4' energy: -25.538 flat angles P-C4'-P energy: -26.079 tors. eta vs tors. theta energy: -0.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -490.249059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.249059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.249059 (E_RNA) where: Base-Base interactions energy: -320.668 where: short stacking energy: -135.645 Base-Backbone interact. energy: 0.228 local terms energy: -169.808376 where: bonds (distance) C4'-P energy: -39.852 bonds (distance) P-C4' energy: -37.386 flat angles C4'-P-C4' energy: -33.192 flat angles P-C4'-P energy: -27.458 tors. eta vs tors. theta energy: -31.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -510.303941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.303941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.303941 (E_RNA) where: Base-Base interactions energy: -337.289 where: short stacking energy: -153.233 Base-Backbone interact. energy: -0.029 local terms energy: -172.985631 where: bonds (distance) C4'-P energy: -39.223 bonds (distance) P-C4' energy: -37.125 flat angles C4'-P-C4' energy: -38.555 flat angles P-C4'-P energy: -24.314 tors. eta vs tors. theta energy: -33.768 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: 3 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -453.142721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.142721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.142721 (E_RNA) where: Base-Base interactions energy: -287.146 where: short stacking energy: -128.163 Base-Backbone interact. energy: 3.270 local terms energy: -169.267000 where: bonds (distance) C4'-P energy: -37.625 bonds (distance) P-C4' energy: -31.653 flat angles C4'-P-C4' energy: -37.318 flat angles P-C4'-P energy: -26.987 tors. eta vs tors. theta energy: -35.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -406.519879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.519879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.519879 (E_RNA) where: Base-Base interactions energy: -241.187 where: short stacking energy: -115.885 Base-Backbone interact. energy: -0.014 local terms energy: -165.319026 where: bonds (distance) C4'-P energy: -34.503 bonds (distance) P-C4' energy: -40.080 flat angles C4'-P-C4' energy: -35.550 flat angles P-C4'-P energy: -21.420 tors. eta vs tors. theta energy: -33.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -312.591067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.591067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.591067 (E_RNA) where: Base-Base interactions energy: -157.261 where: short stacking energy: -101.707 Base-Backbone interact. energy: -0.225 local terms energy: -155.104880 where: bonds (distance) C4'-P energy: -34.198 bonds (distance) P-C4' energy: -36.073 flat angles C4'-P-C4' energy: -36.175 flat angles P-C4'-P energy: -24.004 tors. eta vs tors. theta energy: -24.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -234.643932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.643932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.643932 (E_RNA) where: Base-Base interactions energy: -117.040 where: short stacking energy: -64.050 Base-Backbone interact. energy: -1.162 local terms energy: -116.441604 where: bonds (distance) C4'-P energy: -29.917 bonds (distance) P-C4' energy: -37.954 flat angles C4'-P-C4' energy: -33.562 flat angles P-C4'-P energy: -13.696 tors. eta vs tors. theta energy: -1.312 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: 7 Temperature: 1.200000 Total energy: -334.759135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.759135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.759135 (E_RNA) where: Base-Base interactions energy: -189.005 where: short stacking energy: -96.290 Base-Backbone interact. energy: -2.154 local terms energy: -143.600855 where: bonds (distance) C4'-P energy: -39.177 bonds (distance) P-C4' energy: -27.281 flat angles C4'-P-C4' energy: -37.761 flat angles P-C4'-P energy: -25.718 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: 8, replica: 9 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -249.623398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.623398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.623398 (E_RNA) where: Base-Base interactions energy: -122.141 where: short stacking energy: -71.259 Base-Backbone interact. energy: -1.076 local terms energy: -126.407311 where: bonds (distance) C4'-P energy: -29.548 bonds (distance) P-C4' energy: -32.400 flat angles C4'-P-C4' energy: -32.359 flat angles P-C4'-P energy: -22.752 tors. eta vs tors. theta energy: -9.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -221.113414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.113414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.113414 (E_RNA) where: Base-Base interactions energy: -117.002 where: short stacking energy: -61.355 Base-Backbone interact. energy: -0.646 local terms energy: -103.464994 where: bonds (distance) C4'-P energy: -28.499 bonds (distance) P-C4' energy: -25.328 flat angles C4'-P-C4' energy: -23.258 flat angles P-C4'-P energy: -14.986 tors. eta vs tors. theta energy: -11.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -180.935314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.935314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.935314 (E_RNA) where: Base-Base interactions energy: -77.934 where: short stacking energy: -53.462 Base-Backbone interact. energy: -0.738 local terms energy: -102.263499 where: bonds (distance) C4'-P energy: -36.850 bonds (distance) P-C4' energy: -22.772 flat angles C4'-P-C4' energy: -34.269 flat angles P-C4'-P energy: -12.674 tors. eta vs tors. theta energy: 4.302 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: 6 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -537.048536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.048536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.048536 (E_RNA) where: Base-Base interactions energy: -351.348 where: short stacking energy: -153.248 Base-Backbone interact. energy: -0.678 local terms energy: -185.022864 where: bonds (distance) C4'-P energy: -38.694 bonds (distance) P-C4' energy: -39.263 flat angles C4'-P-C4' energy: -36.273 flat angles P-C4'-P energy: -29.392 tors. eta vs tors. theta energy: -41.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -486.161403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.161403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.161403 (E_RNA) where: Base-Base interactions energy: -317.396 where: short stacking energy: -146.205 Base-Backbone interact. energy: -0.507 local terms energy: -168.259274 where: bonds (distance) C4'-P energy: -25.152 bonds (distance) P-C4' energy: -38.496 flat angles C4'-P-C4' energy: -40.743 flat angles P-C4'-P energy: -24.108 tors. eta vs tors. theta energy: -39.760 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: 3, replica: 3 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -488.025630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.025630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.025630 (E_RNA) where: Base-Base interactions energy: -322.000 where: short stacking energy: -136.699 Base-Backbone interact. energy: -1.000 local terms energy: -165.025676 where: bonds (distance) C4'-P energy: -37.642 bonds (distance) P-C4' energy: -26.282 flat angles C4'-P-C4' energy: -40.793 flat angles P-C4'-P energy: -26.406 tors. eta vs tors. theta energy: -33.903 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: 2 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -452.189228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.189228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.189228 (E_RNA) where: Base-Base interactions energy: -294.727 where: short stacking energy: -140.315 Base-Backbone interact. energy: 0.141 local terms energy: -157.603424 where: bonds (distance) C4'-P energy: -29.482 bonds (distance) P-C4' energy: -37.066 flat angles C4'-P-C4' energy: -30.651 flat angles P-C4'-P energy: -27.444 tors. eta vs tors. theta energy: -32.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -373.408230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.408230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.408230 (E_RNA) where: Base-Base interactions energy: -206.883 where: short stacking energy: -137.181 Base-Backbone interact. energy: 0.360 local terms energy: -166.885616 where: bonds (distance) C4'-P energy: -37.195 bonds (distance) P-C4' energy: -36.484 flat angles C4'-P-C4' energy: -34.520 flat angles P-C4'-P energy: -28.674 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: 6, replica: 5 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -225.903247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.903247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.903247 (E_RNA) where: Base-Base interactions energy: -95.522 where: short stacking energy: -79.483 Base-Backbone interact. energy: -0.609 local terms energy: -129.772954 where: bonds (distance) C4'-P energy: -36.138 bonds (distance) P-C4' energy: -30.032 flat angles C4'-P-C4' energy: -28.592 flat angles P-C4'-P energy: -25.277 tors. eta vs tors. theta energy: -9.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -345.196037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.196037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.196037 (E_RNA) where: Base-Base interactions energy: -201.967 where: short stacking energy: -99.667 Base-Backbone interact. energy: -0.652 local terms energy: -142.577064 where: bonds (distance) C4'-P energy: -27.845 bonds (distance) P-C4' energy: -37.110 flat angles C4'-P-C4' energy: -38.233 flat angles P-C4'-P energy: -22.780 tors. eta vs tors. theta energy: -16.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -269.078266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.078266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.078266 (E_RNA) where: Base-Base interactions energy: -131.281 where: short stacking energy: -77.598 Base-Backbone interact. energy: -0.114 local terms energy: -137.683400 where: bonds (distance) C4'-P energy: -27.631 bonds (distance) P-C4' energy: -40.534 flat angles C4'-P-C4' energy: -37.127 flat angles P-C4'-P energy: -17.805 tors. eta vs tors. theta energy: -14.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -231.867761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.867761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.867761 (E_RNA) where: Base-Base interactions energy: -103.757 where: short stacking energy: -61.115 Base-Backbone interact. energy: 2.339 local terms energy: -130.450137 where: bonds (distance) C4'-P energy: -34.241 bonds (distance) P-C4' energy: -34.589 flat angles C4'-P-C4' energy: -28.972 flat angles P-C4'-P energy: -21.144 tors. eta vs tors. theta energy: -11.503 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: 10 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -218.318553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.318553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.318553 (E_RNA) where: Base-Base interactions energy: -101.745 where: short stacking energy: -57.343 Base-Backbone interact. energy: -1.234 local terms energy: -115.338719 where: bonds (distance) C4'-P energy: -34.759 bonds (distance) P-C4' energy: -27.646 flat angles C4'-P-C4' energy: -31.581 flat angles P-C4'-P energy: -19.927 tors. eta vs tors. theta energy: -1.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -589.279185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.279185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.279185 (E_RNA) where: Base-Base interactions energy: -390.153 where: short stacking energy: -172.546 Base-Backbone interact. energy: -0.119 local terms energy: -199.006956 where: bonds (distance) C4'-P energy: -39.765 bonds (distance) P-C4' energy: -38.162 flat angles C4'-P-C4' energy: -43.898 flat angles P-C4'-P energy: -27.883 tors. eta vs tors. theta energy: -49.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -522.610549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.610549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.610549 (E_RNA) where: Base-Base interactions energy: -359.928 where: short stacking energy: -149.009 Base-Backbone interact. energy: -1.443 local terms energy: -161.239428 where: bonds (distance) C4'-P energy: -36.507 bonds (distance) P-C4' energy: -39.148 flat angles C4'-P-C4' energy: -40.972 flat angles P-C4'-P energy: -9.391 tors. eta vs tors. theta energy: -35.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -473.603067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.603067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.603067 (E_RNA) where: Base-Base interactions energy: -318.602 where: short stacking energy: -144.444 Base-Backbone interact. energy: 0.619 local terms energy: -155.619891 where: bonds (distance) C4'-P energy: -30.510 bonds (distance) P-C4' energy: -40.065 flat angles C4'-P-C4' energy: -29.479 flat angles P-C4'-P energy: -22.818 tors. eta vs tors. theta energy: -32.748 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: 4, replica: 2 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -473.106593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.106593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.106593 (E_RNA) where: Base-Base interactions energy: -309.476 where: short stacking energy: -142.781 Base-Backbone interact. energy: -0.218 local terms energy: -163.413271 where: bonds (distance) C4'-P energy: -35.281 bonds (distance) P-C4' energy: -38.178 flat angles C4'-P-C4' energy: -37.707 flat angles P-C4'-P energy: -19.178 tors. eta vs tors. theta energy: -33.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -376.016378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.016378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.016378 (E_RNA) where: Base-Base interactions energy: -229.196 where: short stacking energy: -126.922 Base-Backbone interact. energy: -0.234 local terms energy: -146.586079 where: bonds (distance) C4'-P energy: -31.151 bonds (distance) P-C4' energy: -32.960 flat angles C4'-P-C4' energy: -32.094 flat angles P-C4'-P energy: -22.538 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: 6, replica: 4 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -364.709684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.709684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.709684 (E_RNA) where: Base-Base interactions energy: -208.278 where: short stacking energy: -118.620 Base-Backbone interact. energy: -0.761 local terms energy: -155.670534 where: bonds (distance) C4'-P energy: -26.487 bonds (distance) P-C4' energy: -35.474 flat angles C4'-P-C4' energy: -43.544 flat angles P-C4'-P energy: -28.057 tors. eta vs tors. theta energy: -22.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -215.270825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.270825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.270825 (E_RNA) where: Base-Base interactions energy: -80.972 where: short stacking energy: -80.972 Base-Backbone interact. energy: -0.409 local terms energy: -133.890071 where: bonds (distance) C4'-P energy: -36.292 bonds (distance) P-C4' energy: -36.986 flat angles C4'-P-C4' energy: -32.225 flat angles P-C4'-P energy: -22.015 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: 8, replica: 9 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -261.502084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.502084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.502084 (E_RNA) where: Base-Base interactions energy: -131.479 where: short stacking energy: -79.505 Base-Backbone interact. energy: -1.008 local terms energy: -129.015479 where: bonds (distance) C4'-P energy: -37.261 bonds (distance) P-C4' energy: -39.924 flat angles C4'-P-C4' energy: -30.008 flat angles P-C4'-P energy: -15.556 tors. eta vs tors. theta energy: -6.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -268.007062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.007062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.007062 (E_RNA) where: Base-Base interactions energy: -139.677 where: short stacking energy: -77.522 Base-Backbone interact. energy: -0.682 local terms energy: -127.648372 where: bonds (distance) C4'-P energy: -36.524 bonds (distance) P-C4' energy: -32.297 flat angles C4'-P-C4' energy: -24.403 flat angles P-C4'-P energy: -23.756 tors. eta vs tors. theta energy: -10.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -222.738007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.738007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.738007 (E_RNA) where: Base-Base interactions energy: -105.920 where: short stacking energy: -63.671 Base-Backbone interact. energy: -0.593 local terms energy: -116.225796 where: bonds (distance) C4'-P energy: -31.172 bonds (distance) P-C4' energy: -30.173 flat angles C4'-P-C4' energy: -21.092 flat angles P-C4'-P energy: -18.259 tors. eta vs tors. theta energy: -15.529 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: 6 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -585.409918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.409918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.409918 (E_RNA) where: Base-Base interactions energy: -386.904 where: short stacking energy: -175.101 Base-Backbone interact. energy: -0.171 local terms energy: -198.334490 where: bonds (distance) C4'-P energy: -38.193 bonds (distance) P-C4' energy: -41.205 flat angles C4'-P-C4' energy: -44.034 flat angles P-C4'-P energy: -30.409 tors. eta vs tors. theta energy: -44.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -506.900109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.900109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.900109 (E_RNA) where: Base-Base interactions energy: -331.424 where: short stacking energy: -138.593 Base-Backbone interact. energy: -2.128 local terms energy: -173.347978 where: bonds (distance) C4'-P energy: -40.242 bonds (distance) P-C4' energy: -34.054 flat angles C4'-P-C4' energy: -38.354 flat angles P-C4'-P energy: -25.811 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: 3, replica: 2 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -457.519276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.519276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.519276 (E_RNA) where: Base-Base interactions energy: -309.118 where: short stacking energy: -134.072 Base-Backbone interact. energy: 1.186 local terms energy: -149.586653 where: bonds (distance) C4'-P energy: -25.606 bonds (distance) P-C4' energy: -34.829 flat angles C4'-P-C4' energy: -30.593 flat angles P-C4'-P energy: -22.577 tors. eta vs tors. theta energy: -35.982 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: 1 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -467.748713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.748713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.748713 (E_RNA) where: Base-Base interactions energy: -312.217 where: short stacking energy: -139.492 Base-Backbone interact. energy: -0.235 local terms energy: -155.296510 where: bonds (distance) C4'-P energy: -26.080 bonds (distance) P-C4' energy: -40.200 flat angles C4'-P-C4' energy: -33.454 flat angles P-C4'-P energy: -18.303 tors. eta vs tors. theta energy: -37.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -424.931079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.931079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.931079 (E_RNA) where: Base-Base interactions energy: -271.344 where: short stacking energy: -117.473 Base-Backbone interact. energy: -0.656 local terms energy: -152.930464 where: bonds (distance) C4'-P energy: -32.981 bonds (distance) P-C4' energy: -39.519 flat angles C4'-P-C4' energy: -35.493 flat angles P-C4'-P energy: -21.606 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: 6, replica: 8 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -354.798054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.798054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.798054 (E_RNA) where: Base-Base interactions energy: -222.730 where: short stacking energy: -110.677 Base-Backbone interact. energy: 1.104 local terms energy: -133.172435 where: bonds (distance) C4'-P energy: -33.561 bonds (distance) P-C4' energy: -26.022 flat angles C4'-P-C4' energy: -31.006 flat angles P-C4'-P energy: -16.724 tors. eta vs tors. theta energy: -25.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -278.201725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.201725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.201725 (E_RNA) where: Base-Base interactions energy: -158.208 where: short stacking energy: -99.491 Base-Backbone interact. energy: -1.155 local terms energy: -118.838005 where: bonds (distance) C4'-P energy: -21.074 bonds (distance) P-C4' energy: -24.716 flat angles C4'-P-C4' energy: -37.988 flat angles P-C4'-P energy: -21.165 tors. eta vs tors. theta energy: -13.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -206.005022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.005022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.005022 (E_RNA) where: Base-Base interactions energy: -90.446 where: short stacking energy: -79.803 Base-Backbone interact. energy: 0.438 local terms energy: -115.996975 where: bonds (distance) C4'-P energy: -27.928 bonds (distance) P-C4' energy: -30.352 flat angles C4'-P-C4' energy: -27.616 flat angles P-C4'-P energy: -16.428 tors. eta vs tors. theta energy: -13.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -239.928100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.928100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.928100 (E_RNA) where: Base-Base interactions energy: -121.740 where: short stacking energy: -65.063 Base-Backbone interact. energy: 0.596 local terms energy: -118.784311 where: bonds (distance) C4'-P energy: -31.921 bonds (distance) P-C4' energy: -30.281 flat angles C4'-P-C4' energy: -28.647 flat angles P-C4'-P energy: -17.919 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: 10, replica: 10 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -244.963676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.963676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.963676 (E_RNA) where: Base-Base interactions energy: -130.638 where: short stacking energy: -68.201 Base-Backbone interact. energy: 1.061 local terms energy: -115.387427 where: bonds (distance) C4'-P energy: -22.962 bonds (distance) P-C4' energy: -40.527 flat angles C4'-P-C4' energy: -30.205 flat angles P-C4'-P energy: -20.055 tors. eta vs tors. theta energy: -1.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -585.103694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.103694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.103694 (E_RNA) where: Base-Base interactions energy: -397.633 where: short stacking energy: -175.094 Base-Backbone interact. energy: -2.194 local terms energy: -185.276365 where: bonds (distance) C4'-P energy: -42.122 bonds (distance) P-C4' energy: -35.354 flat angles C4'-P-C4' energy: -42.897 flat angles P-C4'-P energy: -22.367 tors. eta vs tors. theta energy: -42.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -514.397444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.397444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.397444 (E_RNA) where: Base-Base interactions energy: -335.372 where: short stacking energy: -164.146 Base-Backbone interact. energy: -0.939 local terms energy: -178.085716 where: bonds (distance) C4'-P energy: -35.567 bonds (distance) P-C4' energy: -35.702 flat angles C4'-P-C4' energy: -37.594 flat angles P-C4'-P energy: -26.849 tors. eta vs tors. theta energy: -42.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -497.710754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.710754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.710754 (E_RNA) where: Base-Base interactions energy: -346.883 where: short stacking energy: -126.529 Base-Backbone interact. energy: -1.771 local terms energy: -149.056915 where: bonds (distance) C4'-P energy: -32.234 bonds (distance) P-C4' energy: -32.769 flat angles C4'-P-C4' energy: -33.980 flat angles P-C4'-P energy: -23.856 tors. eta vs tors. theta energy: -26.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -504.805566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.805566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.805566 (E_RNA) where: Base-Base interactions energy: -333.014 where: short stacking energy: -141.175 Base-Backbone interact. energy: -0.366 local terms energy: -171.425539 where: bonds (distance) C4'-P energy: -36.566 bonds (distance) P-C4' energy: -37.572 flat angles C4'-P-C4' energy: -34.797 flat angles P-C4'-P energy: -27.959 tors. eta vs tors. theta energy: -34.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -432.705934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.705934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.705934 (E_RNA) where: Base-Base interactions energy: -273.109 where: short stacking energy: -141.712 Base-Backbone interact. energy: 1.003 local terms energy: -160.600447 where: bonds (distance) C4'-P energy: -33.451 bonds (distance) P-C4' energy: -35.274 flat angles C4'-P-C4' energy: -37.069 flat angles P-C4'-P energy: -22.744 tors. eta vs tors. theta energy: -32.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -335.664529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.664529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.664529 (E_RNA) where: Base-Base interactions energy: -199.954 where: short stacking energy: -100.386 Base-Backbone interact. energy: -0.647 local terms energy: -135.064089 where: bonds (distance) C4'-P energy: -34.125 bonds (distance) P-C4' energy: -39.240 flat angles C4'-P-C4' energy: -28.053 flat angles P-C4'-P energy: -21.237 tors. eta vs tors. theta energy: -12.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -254.809818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.809818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.809818 (E_RNA) where: Base-Base interactions energy: -123.195 where: short stacking energy: -73.362 Base-Backbone interact. energy: -1.092 local terms energy: -130.522485 where: bonds (distance) C4'-P energy: -33.267 bonds (distance) P-C4' energy: -34.450 flat angles C4'-P-C4' energy: -36.819 flat angles P-C4'-P energy: -22.840 tors. eta vs tors. theta energy: -3.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -302.290100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.290100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.290100 (E_RNA) where: Base-Base interactions energy: -172.449 where: short stacking energy: -96.559 Base-Backbone interact. energy: 0.220 local terms energy: -130.061189 where: bonds (distance) C4'-P energy: -31.827 bonds (distance) P-C4' energy: -33.181 flat angles C4'-P-C4' energy: -29.005 flat angles P-C4'-P energy: -18.410 tors. eta vs tors. theta energy: -17.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -178.876808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.876808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.876808 (E_RNA) where: Base-Base interactions energy: -71.752 where: short stacking energy: -57.293 Base-Backbone interact. energy: -0.138 local terms energy: -106.986235 where: bonds (distance) C4'-P energy: -32.111 bonds (distance) P-C4' energy: -39.297 flat angles C4'-P-C4' energy: -18.742 flat angles P-C4'-P energy: -15.581 tors. eta vs tors. theta energy: -1.255 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: 10 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -209.887215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.887215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.887215 (E_RNA) where: Base-Base interactions energy: -111.881 where: short stacking energy: -65.736 Base-Backbone interact. energy: -0.625 local terms energy: -97.381451 where: bonds (distance) C4'-P energy: -26.035 bonds (distance) P-C4' energy: -31.553 flat angles C4'-P-C4' energy: -18.040 flat angles P-C4'-P energy: -18.416 tors. eta vs tors. theta energy: -3.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -583.102614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.102614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.102614 (E_RNA) where: Base-Base interactions energy: -394.636 where: short stacking energy: -167.245 Base-Backbone interact. energy: -0.723 local terms energy: -187.743719 where: bonds (distance) C4'-P energy: -34.652 bonds (distance) P-C4' energy: -40.698 flat angles C4'-P-C4' energy: -37.658 flat angles P-C4'-P energy: -31.270 tors. eta vs tors. theta energy: -43.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -518.001462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.001462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.001462 (E_RNA) where: Base-Base interactions energy: -333.261 where: short stacking energy: -149.588 Base-Backbone interact. energy: -1.572 local terms energy: -183.169003 where: bonds (distance) C4'-P energy: -41.935 bonds (distance) P-C4' energy: -33.515 flat angles C4'-P-C4' energy: -39.226 flat angles P-C4'-P energy: -29.530 tors. eta vs tors. theta energy: -38.962 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: 3 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -502.758357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.758357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.758357 (E_RNA) where: Base-Base interactions energy: -330.944 where: short stacking energy: -140.794 Base-Backbone interact. energy: -3.497 local terms energy: -168.316900 where: bonds (distance) C4'-P energy: -36.975 bonds (distance) P-C4' energy: -37.514 flat angles C4'-P-C4' energy: -34.221 flat angles P-C4'-P energy: -25.595 tors. eta vs tors. theta energy: -34.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -524.363184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.363184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.363184 (E_RNA) where: Base-Base interactions energy: -341.454 where: short stacking energy: -143.981 Base-Backbone interact. energy: -0.276 local terms energy: -182.632616 where: bonds (distance) C4'-P energy: -38.551 bonds (distance) P-C4' energy: -39.477 flat angles C4'-P-C4' energy: -34.217 flat angles P-C4'-P energy: -27.796 tors. eta vs tors. theta energy: -42.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -427.027903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.027903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.027903 (E_RNA) where: Base-Base interactions energy: -279.539 where: short stacking energy: -140.403 Base-Backbone interact. energy: -0.387 local terms energy: -147.101043 where: bonds (distance) C4'-P energy: -39.365 bonds (distance) P-C4' energy: -26.081 flat angles C4'-P-C4' energy: -29.400 flat angles P-C4'-P energy: -23.022 tors. eta vs tors. theta energy: -29.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -356.884624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.884624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.884624 (E_RNA) where: Base-Base interactions energy: -212.439 where: short stacking energy: -108.679 Base-Backbone interact. energy: -1.165 local terms energy: -143.280490 where: bonds (distance) C4'-P energy: -34.607 bonds (distance) P-C4' energy: -33.195 flat angles C4'-P-C4' energy: -36.190 flat angles P-C4'-P energy: -16.536 tors. eta vs tors. theta energy: -22.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -286.924187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.924187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.924187 (E_RNA) where: Base-Base interactions energy: -158.706 where: short stacking energy: -90.200 Base-Backbone interact. energy: 0.423 local terms energy: -128.641507 where: bonds (distance) C4'-P energy: -29.674 bonds (distance) P-C4' energy: -34.144 flat angles C4'-P-C4' energy: -37.771 flat angles P-C4'-P energy: -12.246 tors. eta vs tors. theta energy: -14.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -273.359655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.359655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.359655 (E_RNA) where: Base-Base interactions energy: -157.027 where: short stacking energy: -93.141 Base-Backbone interact. energy: -0.996 local terms energy: -115.337125 where: bonds (distance) C4'-P energy: -27.644 bonds (distance) P-C4' energy: -36.525 flat angles C4'-P-C4' energy: -21.370 flat angles P-C4'-P energy: -19.789 tors. eta vs tors. theta energy: -10.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -277.958043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.958043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.958043 (E_RNA) where: Base-Base interactions energy: -154.348 where: short stacking energy: -88.323 Base-Backbone interact. energy: -0.667 local terms energy: -122.942967 where: bonds (distance) C4'-P energy: -33.928 bonds (distance) P-C4' energy: -32.063 flat angles C4'-P-C4' energy: -25.796 flat angles P-C4'-P energy: -20.299 tors. eta vs tors. theta energy: -10.857 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: 5 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -177.192711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.192711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.192711 (E_RNA) where: Base-Base interactions energy: -66.754 where: short stacking energy: -47.599 Base-Backbone interact. energy: -0.215 local terms energy: -110.223738 where: bonds (distance) C4'-P energy: -36.814 bonds (distance) P-C4' energy: -33.883 flat angles C4'-P-C4' energy: -29.502 flat angles P-C4'-P energy: -17.179 tors. eta vs tors. theta energy: 7.154 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: 6 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -605.577200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.577200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.577200 (E_RNA) where: Base-Base interactions energy: -400.105 where: short stacking energy: -178.108 Base-Backbone interact. energy: -0.378 local terms energy: -205.093868 where: bonds (distance) C4'-P energy: -40.155 bonds (distance) P-C4' energy: -40.545 flat angles C4'-P-C4' energy: -43.848 flat angles P-C4'-P energy: -31.409 tors. eta vs tors. theta energy: -49.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -489.050593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.050593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.050593 (E_RNA) where: Base-Base interactions energy: -317.815 where: short stacking energy: -140.047 Base-Backbone interact. energy: -0.360 local terms energy: -170.875514 where: bonds (distance) C4'-P energy: -43.092 bonds (distance) P-C4' energy: -33.039 flat angles C4'-P-C4' energy: -37.472 flat angles P-C4'-P energy: -21.526 tors. eta vs tors. theta energy: -35.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -500.904569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.904569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.904569 (E_RNA) where: Base-Base interactions energy: -334.706 where: short stacking energy: -140.121 Base-Backbone interact. energy: -1.308 local terms energy: -164.891094 where: bonds (distance) C4'-P energy: -33.876 bonds (distance) P-C4' energy: -40.165 flat angles C4'-P-C4' energy: -39.505 flat angles P-C4'-P energy: -20.224 tors. eta vs tors. theta energy: -31.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -529.027271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.027271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.027271 (E_RNA) where: Base-Base interactions energy: -355.865 where: short stacking energy: -164.139 Base-Backbone interact. energy: 0.163 local terms energy: -173.324799 where: bonds (distance) C4'-P energy: -34.568 bonds (distance) P-C4' energy: -31.869 flat angles C4'-P-C4' energy: -33.242 flat angles P-C4'-P energy: -26.543 tors. eta vs tors. theta energy: -47.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -436.369303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.369303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.369303 (E_RNA) where: Base-Base interactions energy: -285.438 where: short stacking energy: -116.875 Base-Backbone interact. energy: -0.191 local terms energy: -150.741073 where: bonds (distance) C4'-P energy: -33.107 bonds (distance) P-C4' energy: -40.876 flat angles C4'-P-C4' energy: -27.261 flat angles P-C4'-P energy: -18.471 tors. eta vs tors. theta energy: -31.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -321.289375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.289375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.289375 (E_RNA) where: Base-Base interactions energy: -192.105 where: short stacking energy: -106.259 Base-Backbone interact. energy: -1.017 local terms energy: -128.167259 where: bonds (distance) C4'-P energy: -30.931 bonds (distance) P-C4' energy: -29.986 flat angles C4'-P-C4' energy: -34.150 flat angles P-C4'-P energy: -16.205 tors. eta vs tors. theta energy: -16.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -281.209858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.209858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.209858 (E_RNA) where: Base-Base interactions energy: -151.410 where: short stacking energy: -86.771 Base-Backbone interact. energy: -0.901 local terms energy: -128.899089 where: bonds (distance) C4'-P energy: -26.228 bonds (distance) P-C4' energy: -34.285 flat angles C4'-P-C4' energy: -30.255 flat angles P-C4'-P energy: -23.683 tors. eta vs tors. theta energy: -14.448 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: 8, replica: 10 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -299.043029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.043029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.043029 (E_RNA) where: Base-Base interactions energy: -171.035 where: short stacking energy: -65.546 Base-Backbone interact. energy: -0.472 local terms energy: -127.536329 where: bonds (distance) C4'-P energy: -29.000 bonds (distance) P-C4' energy: -30.706 flat angles C4'-P-C4' energy: -28.272 flat angles P-C4'-P energy: -27.657 tors. eta vs tors. theta energy: -11.902 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: 9, replica: 9 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -254.678715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.678715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.678715 (E_RNA) where: Base-Base interactions energy: -131.668 where: short stacking energy: -65.262 Base-Backbone interact. energy: 4.393 local terms energy: -127.403933 where: bonds (distance) C4'-P energy: -32.300 bonds (distance) P-C4' energy: -37.465 flat angles C4'-P-C4' energy: -25.477 flat angles P-C4'-P energy: -26.023 tors. eta vs tors. theta energy: -6.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -192.124772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.124772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.124772 (E_RNA) where: Base-Base interactions energy: -87.136 where: short stacking energy: -80.206 Base-Backbone interact. energy: -0.364 local terms energy: -104.623985 where: bonds (distance) C4'-P energy: -25.798 bonds (distance) P-C4' energy: -32.683 flat angles C4'-P-C4' energy: -25.270 flat angles P-C4'-P energy: -14.900 tors. eta vs tors. theta energy: -5.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -607.963563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.963563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.963563 (E_RNA) where: Base-Base interactions energy: -415.151 where: short stacking energy: -173.197 Base-Backbone interact. energy: -0.940 local terms energy: -191.871812 where: bonds (distance) C4'-P energy: -39.912 bonds (distance) P-C4' energy: -35.463 flat angles C4'-P-C4' energy: -39.596 flat angles P-C4'-P energy: -25.374 tors. eta vs tors. theta energy: -51.526 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: 14 Temperature: 0.950000 Total energy: -537.763355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.763355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.763355 (E_RNA) where: Base-Base interactions energy: -358.544 where: short stacking energy: -162.104 Base-Backbone interact. energy: -1.339 local terms energy: -177.880259 where: bonds (distance) C4'-P energy: -33.001 bonds (distance) P-C4' energy: -35.541 flat angles C4'-P-C4' energy: -43.828 flat angles P-C4'-P energy: -26.257 tors. eta vs tors. theta energy: -39.253 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: 1 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -519.271775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.271775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.271775 (E_RNA) where: Base-Base interactions energy: -332.015 where: short stacking energy: -160.612 Base-Backbone interact. energy: -0.524 local terms energy: -186.732223 where: bonds (distance) C4'-P energy: -36.250 bonds (distance) P-C4' energy: -33.370 flat angles C4'-P-C4' energy: -40.009 flat angles P-C4'-P energy: -28.303 tors. eta vs tors. theta energy: -48.800 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: 3 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -478.382772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.382772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.382772 (E_RNA) where: Base-Base interactions energy: -299.630 where: short stacking energy: -143.774 Base-Backbone interact. energy: -2.370 local terms energy: -176.382557 where: bonds (distance) C4'-P energy: -36.793 bonds (distance) P-C4' energy: -43.153 flat angles C4'-P-C4' energy: -36.623 flat angles P-C4'-P energy: -22.072 tors. eta vs tors. theta energy: -37.742 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: 14 Temperature: 1.100000 Total energy: -428.485233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.485233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.485233 (E_RNA) where: Base-Base interactions energy: -261.801 where: short stacking energy: -125.515 Base-Backbone interact. energy: -0.667 local terms energy: -166.017806 where: bonds (distance) C4'-P energy: -37.170 bonds (distance) P-C4' energy: -36.042 flat angles C4'-P-C4' energy: -39.780 flat angles P-C4'-P energy: -20.614 tors. eta vs tors. theta energy: -32.412 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: 6, replica: 8 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -318.942128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.942128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.942128 (E_RNA) where: Base-Base interactions energy: -184.547 where: short stacking energy: -104.307 Base-Backbone interact. energy: -1.460 local terms energy: -132.935838 where: bonds (distance) C4'-P energy: -29.963 bonds (distance) P-C4' energy: -22.801 flat angles C4'-P-C4' energy: -39.742 flat angles P-C4'-P energy: -21.725 tors. eta vs tors. theta energy: -18.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -356.771888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.771888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.771888 (E_RNA) where: Base-Base interactions energy: -212.818 where: short stacking energy: -106.255 Base-Backbone interact. energy: -0.814 local terms energy: -143.139059 where: bonds (distance) C4'-P energy: -29.080 bonds (distance) P-C4' energy: -36.271 flat angles C4'-P-C4' energy: -34.537 flat angles P-C4'-P energy: -25.605 tors. eta vs tors. theta energy: -17.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -269.503597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.503597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.503597 (E_RNA) where: Base-Base interactions energy: -155.372 where: short stacking energy: -78.629 Base-Backbone interact. energy: -0.286 local terms energy: -113.844900 where: bonds (distance) C4'-P energy: -35.462 bonds (distance) P-C4' energy: -30.834 flat angles C4'-P-C4' energy: -25.630 flat angles P-C4'-P energy: -12.377 tors. eta vs tors. theta energy: -9.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -288.203062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.203062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.203062 (E_RNA) where: Base-Base interactions energy: -161.395 where: short stacking energy: -67.008 Base-Backbone interact. energy: 0.804 local terms energy: -127.612260 where: bonds (distance) C4'-P energy: -36.890 bonds (distance) P-C4' energy: -35.930 flat angles C4'-P-C4' energy: -29.301 flat angles P-C4'-P energy: -22.146 tors. eta vs tors. theta energy: -3.345 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: 5 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -215.595862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.595862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.595862 (E_RNA) where: Base-Base interactions energy: -99.635 where: short stacking energy: -72.564 Base-Backbone interact. energy: -0.214 local terms energy: -115.747252 where: bonds (distance) C4'-P energy: -33.125 bonds (distance) P-C4' energy: -35.913 flat angles C4'-P-C4' energy: -31.648 flat angles P-C4'-P energy: -13.419 tors. eta vs tors. theta energy: -1.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -592.486905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.486905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.486905 (E_RNA) where: Base-Base interactions energy: -405.518 where: short stacking energy: -162.325 Base-Backbone interact. energy: -0.447 local terms energy: -186.521909 where: bonds (distance) C4'-P energy: -38.299 bonds (distance) P-C4' energy: -40.684 flat angles C4'-P-C4' energy: -36.158 flat angles P-C4'-P energy: -29.628 tors. eta vs tors. theta energy: -41.754 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: 1 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -545.265535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.265535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.265535 (E_RNA) where: Base-Base interactions energy: -347.045 where: short stacking energy: -157.473 Base-Backbone interact. energy: -0.157 local terms energy: -198.063255 where: bonds (distance) C4'-P energy: -38.667 bonds (distance) P-C4' energy: -37.423 flat angles C4'-P-C4' energy: -42.497 flat angles P-C4'-P energy: -31.305 tors. eta vs tors. theta energy: -48.172 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: 2 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -512.975587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.975587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.975587 (E_RNA) where: Base-Base interactions energy: -351.974 where: short stacking energy: -148.313 Base-Backbone interact. energy: -0.075 local terms energy: -160.926135 where: bonds (distance) C4'-P energy: -30.022 bonds (distance) P-C4' energy: -32.989 flat angles C4'-P-C4' energy: -37.343 flat angles P-C4'-P energy: -24.988 tors. eta vs tors. theta energy: -35.584 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: 3 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -471.213738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.213738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.213738 (E_RNA) where: Base-Base interactions energy: -305.542 where: short stacking energy: -145.122 Base-Backbone interact. energy: 0.625 local terms energy: -166.296538 where: bonds (distance) C4'-P energy: -25.115 bonds (distance) P-C4' energy: -39.184 flat angles C4'-P-C4' energy: -38.606 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: -41.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -465.371850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.371850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.371850 (E_RNA) where: Base-Base interactions energy: -305.148 where: short stacking energy: -133.717 Base-Backbone interact. energy: -1.168 local terms energy: -159.055837 where: bonds (distance) C4'-P energy: -36.028 bonds (distance) P-C4' energy: -32.044 flat angles C4'-P-C4' energy: -33.968 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: -35.486 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: 15 Temperature: 1.150000 Total energy: -388.643898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.643898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.643898 (E_RNA) where: Base-Base interactions energy: -229.688 where: short stacking energy: -113.722 Base-Backbone interact. energy: -0.836 local terms energy: -158.119131 where: bonds (distance) C4'-P energy: -29.487 bonds (distance) P-C4' energy: -40.799 flat angles C4'-P-C4' energy: -40.081 flat angles P-C4'-P energy: -15.201 tors. eta vs tors. theta energy: -32.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -341.532499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.532499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.532499 (E_RNA) where: Base-Base interactions energy: -190.473 where: short stacking energy: -119.001 Base-Backbone interact. energy: 0.100 local terms energy: -151.159215 where: bonds (distance) C4'-P energy: -29.814 bonds (distance) P-C4' energy: -28.834 flat angles C4'-P-C4' energy: -42.059 flat angles P-C4'-P energy: -17.936 tors. eta vs tors. theta energy: -32.517 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: 9 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -296.522553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.522553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.522553 (E_RNA) where: Base-Base interactions energy: -167.201 where: short stacking energy: -85.242 Base-Backbone interact. energy: -0.648 local terms energy: -128.673768 where: bonds (distance) C4'-P energy: -29.508 bonds (distance) P-C4' energy: -35.354 flat angles C4'-P-C4' energy: -22.749 flat angles P-C4'-P energy: -22.423 tors. eta vs tors. theta energy: -18.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -278.555083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.555083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.555083 (E_RNA) where: Base-Base interactions energy: -150.507 where: short stacking energy: -85.499 Base-Backbone interact. energy: -0.397 local terms energy: -127.650603 where: bonds (distance) C4'-P energy: -29.265 bonds (distance) P-C4' energy: -32.394 flat angles C4'-P-C4' energy: -28.577 flat angles P-C4'-P energy: -26.409 tors. eta vs tors. theta energy: -11.006 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: 5 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -178.385801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.385801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.385801 (E_RNA) where: Base-Base interactions energy: -61.521 where: short stacking energy: -47.968 Base-Backbone interact. energy: -0.183 local terms energy: -116.681135 where: bonds (distance) C4'-P energy: -25.883 bonds (distance) P-C4' energy: -31.732 flat angles C4'-P-C4' energy: -26.441 flat angles P-C4'-P energy: -22.380 tors. eta vs tors. theta energy: -10.245 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: 6 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -622.995304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.995304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.995304 (E_RNA) where: Base-Base interactions energy: -429.340 where: short stacking energy: -187.917 Base-Backbone interact. energy: -0.257 local terms energy: -193.398364 where: bonds (distance) C4'-P energy: -31.838 bonds (distance) P-C4' energy: -40.141 flat angles C4'-P-C4' energy: -38.488 flat angles P-C4'-P energy: -29.943 tors. eta vs tors. theta energy: -52.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -569.770528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.770528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.770528 (E_RNA) where: Base-Base interactions energy: -371.147 where: short stacking energy: -162.454 Base-Backbone interact. energy: -2.535 local terms energy: -196.088855 where: bonds (distance) C4'-P energy: -37.928 bonds (distance) P-C4' energy: -35.318 flat angles C4'-P-C4' energy: -44.025 flat angles P-C4'-P energy: -25.265 tors. eta vs tors. theta energy: -53.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -518.511255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.511255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.511255 (E_RNA) where: Base-Base interactions energy: -333.691 where: short stacking energy: -139.718 Base-Backbone interact. energy: 0.293 local terms energy: -185.112770 where: bonds (distance) C4'-P energy: -35.236 bonds (distance) P-C4' energy: -39.230 flat angles C4'-P-C4' energy: -42.272 flat angles P-C4'-P energy: -23.610 tors. eta vs tors. theta energy: -44.766 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: 4, replica: 3 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -459.882784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.882784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.882784 (E_RNA) where: Base-Base interactions energy: -291.626 where: short stacking energy: -133.070 Base-Backbone interact. energy: -1.459 local terms energy: -166.797878 where: bonds (distance) C4'-P energy: -31.909 bonds (distance) P-C4' energy: -39.873 flat angles C4'-P-C4' energy: -38.563 flat angles P-C4'-P energy: -27.259 tors. eta vs tors. theta energy: -29.194 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: 4 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -481.071856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.071856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.071856 (E_RNA) where: Base-Base interactions energy: -323.527 where: short stacking energy: -139.020 Base-Backbone interact. energy: 0.011 local terms energy: -157.555628 where: bonds (distance) C4'-P energy: -30.596 bonds (distance) P-C4' energy: -37.349 flat angles C4'-P-C4' energy: -39.432 flat angles P-C4'-P energy: -16.599 tors. eta vs tors. theta energy: -33.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -401.766469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.766469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.766469 (E_RNA) where: Base-Base interactions energy: -226.648 where: short stacking energy: -106.129 Base-Backbone interact. energy: -0.752 local terms energy: -174.367249 where: bonds (distance) C4'-P energy: -33.853 bonds (distance) P-C4' energy: -39.637 flat angles C4'-P-C4' energy: -35.229 flat angles P-C4'-P energy: -32.453 tors. eta vs tors. theta energy: -33.195 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: 16 Temperature: 1.200000 Total energy: -321.032234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.032234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.032234 (E_RNA) where: Base-Base interactions energy: -196.316 where: short stacking energy: -97.564 Base-Backbone interact. energy: -1.298 local terms energy: -123.417987 where: bonds (distance) C4'-P energy: -25.227 bonds (distance) P-C4' energy: -33.844 flat angles C4'-P-C4' energy: -32.014 flat angles P-C4'-P energy: -18.978 tors. eta vs tors. theta energy: -13.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -276.176229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.176229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.176229 (E_RNA) where: Base-Base interactions energy: -161.042 where: short stacking energy: -94.307 Base-Backbone interact. energy: 2.267 local terms energy: -117.401643 where: bonds (distance) C4'-P energy: -23.242 bonds (distance) P-C4' energy: -34.029 flat angles C4'-P-C4' energy: -33.181 flat angles P-C4'-P energy: -15.842 tors. eta vs tors. theta energy: -11.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -217.272691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.272691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.272691 (E_RNA) where: Base-Base interactions energy: -101.714 where: short stacking energy: -69.831 Base-Backbone interact. energy: 0.826 local terms energy: -116.384044 where: bonds (distance) C4'-P energy: -27.081 bonds (distance) P-C4' energy: -36.229 flat angles C4'-P-C4' energy: -28.829 flat angles P-C4'-P energy: -16.346 tors. eta vs tors. theta energy: -7.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -275.238303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.238303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.238303 (E_RNA) where: Base-Base interactions energy: -163.299 where: short stacking energy: -78.316 Base-Backbone interact. energy: -1.210 local terms energy: -110.729492 where: bonds (distance) C4'-P energy: -25.910 bonds (distance) P-C4' energy: -30.279 flat angles C4'-P-C4' energy: -29.394 flat angles P-C4'-P energy: -21.421 tors. eta vs tors. theta energy: -3.725 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: 6 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -607.813754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.813754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.813754 (E_RNA) where: Base-Base interactions energy: -407.680 where: short stacking energy: -174.422 Base-Backbone interact. energy: -0.791 local terms energy: -199.343394 where: bonds (distance) C4'-P energy: -36.921 bonds (distance) P-C4' energy: -36.008 flat angles C4'-P-C4' energy: -44.857 flat angles P-C4'-P energy: -27.897 tors. eta vs tors. theta energy: -53.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -572.706854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.706854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.706854 (E_RNA) where: Base-Base interactions energy: -381.793 where: short stacking energy: -157.176 Base-Backbone interact. energy: -1.598 local terms energy: -189.315797 where: bonds (distance) C4'-P energy: -35.851 bonds (distance) P-C4' energy: -38.037 flat angles C4'-P-C4' energy: -42.083 flat angles P-C4'-P energy: -26.790 tors. eta vs tors. theta energy: -46.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -507.224727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.224727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.224727 (E_RNA) where: Base-Base interactions energy: -344.408 where: short stacking energy: -147.458 Base-Backbone interact. energy: -1.986 local terms energy: -160.830634 where: bonds (distance) C4'-P energy: -33.566 bonds (distance) P-C4' energy: -29.245 flat angles C4'-P-C4' energy: -32.223 flat angles P-C4'-P energy: -26.853 tors. eta vs tors. theta energy: -38.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -492.755727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.755727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.755727 (E_RNA) where: Base-Base interactions energy: -328.452 where: short stacking energy: -150.527 Base-Backbone interact. energy: -0.573 local terms energy: -163.730965 where: bonds (distance) C4'-P energy: -28.143 bonds (distance) P-C4' energy: -30.241 flat angles C4'-P-C4' energy: -39.297 flat angles P-C4'-P energy: -25.178 tors. eta vs tors. theta energy: -40.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -460.487922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.487922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.487922 (E_RNA) where: Base-Base interactions energy: -293.673 where: short stacking energy: -132.051 Base-Backbone interact. energy: -0.613 local terms energy: -166.201740 where: bonds (distance) C4'-P energy: -37.112 bonds (distance) P-C4' energy: -39.556 flat angles C4'-P-C4' energy: -41.831 flat angles P-C4'-P energy: -12.815 tors. eta vs tors. theta energy: -34.889 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: 8 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -411.632691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.632691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.632691 (E_RNA) where: Base-Base interactions energy: -255.000 where: short stacking energy: -125.202 Base-Backbone interact. energy: -2.304 local terms energy: -154.328356 where: bonds (distance) C4'-P energy: -27.523 bonds (distance) P-C4' energy: -34.985 flat angles C4'-P-C4' energy: -34.171 flat angles P-C4'-P energy: -23.696 tors. eta vs tors. theta energy: -33.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -367.991106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.991106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.991106 (E_RNA) where: Base-Base interactions energy: -226.639 where: short stacking energy: -113.541 Base-Backbone interact. energy: 2.187 local terms energy: -143.539561 where: bonds (distance) C4'-P energy: -34.988 bonds (distance) P-C4' energy: -28.982 flat angles C4'-P-C4' energy: -27.147 flat angles P-C4'-P energy: -21.654 tors. eta vs tors. theta energy: -30.769 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: 9 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -310.131533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.131533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.131533 (E_RNA) where: Base-Base interactions energy: -183.152 where: short stacking energy: -86.981 Base-Backbone interact. energy: 1.158 local terms energy: -128.137666 where: bonds (distance) C4'-P energy: -31.568 bonds (distance) P-C4' energy: -34.906 flat angles C4'-P-C4' energy: -28.752 flat angles P-C4'-P energy: -19.841 tors. eta vs tors. theta energy: -13.071 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: 9, replica: 5 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -212.761837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.761837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.761837 (E_RNA) where: Base-Base interactions energy: -97.334 where: short stacking energy: -77.998 Base-Backbone interact. energy: -0.356 local terms energy: -115.072381 where: bonds (distance) C4'-P energy: -24.453 bonds (distance) P-C4' energy: -35.890 flat angles C4'-P-C4' energy: -34.674 flat angles P-C4'-P energy: -13.737 tors. eta vs tors. theta energy: -6.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -285.316727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.316727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.316727 (E_RNA) where: Base-Base interactions energy: -170.536 where: short stacking energy: -79.135 Base-Backbone interact. energy: -0.899 local terms energy: -113.882120 where: bonds (distance) C4'-P energy: -27.082 bonds (distance) P-C4' energy: -34.958 flat angles C4'-P-C4' energy: -28.697 flat angles P-C4'-P energy: -13.040 tors. eta vs tors. theta energy: -10.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -611.153860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.153860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.153860 (E_RNA) where: Base-Base interactions energy: -409.670 where: short stacking energy: -191.392 Base-Backbone interact. energy: -0.496 local terms energy: -200.987910 where: bonds (distance) C4'-P energy: -36.065 bonds (distance) P-C4' energy: -43.232 flat angles C4'-P-C4' energy: -40.636 flat angles P-C4'-P energy: -25.720 tors. eta vs tors. theta energy: -55.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -585.705536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.705536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.705536 (E_RNA) where: Base-Base interactions energy: -389.795 where: short stacking energy: -157.002 Base-Backbone interact. energy: -1.058 local terms energy: -194.852603 where: bonds (distance) C4'-P energy: -42.282 bonds (distance) P-C4' energy: -33.575 flat angles C4'-P-C4' energy: -44.354 flat angles P-C4'-P energy: -29.099 tors. eta vs tors. theta energy: -45.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -517.924788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.924788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.924788 (E_RNA) where: Base-Base interactions energy: -342.220 where: short stacking energy: -163.562 Base-Backbone interact. energy: -0.548 local terms energy: -175.157043 where: bonds (distance) C4'-P energy: -30.296 bonds (distance) P-C4' energy: -40.289 flat angles C4'-P-C4' energy: -42.678 flat angles P-C4'-P energy: -16.445 tors. eta vs tors. theta energy: -45.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -492.410261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.410261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.410261 (E_RNA) where: Base-Base interactions energy: -328.711 where: short stacking energy: -146.413 Base-Backbone interact. energy: 0.373 local terms energy: -164.071810 where: bonds (distance) C4'-P energy: -42.497 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -38.067 flat angles P-C4'-P energy: -27.155 tors. eta vs tors. theta energy: -32.628 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: 8 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -442.409408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.409408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.409408 (E_RNA) where: Base-Base interactions energy: -277.669 where: short stacking energy: -145.025 Base-Backbone interact. energy: -0.502 local terms energy: -164.238181 where: bonds (distance) C4'-P energy: -33.973 bonds (distance) P-C4' energy: -32.109 flat angles C4'-P-C4' energy: -39.003 flat angles P-C4'-P energy: -30.043 tors. eta vs tors. theta energy: -29.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -414.331087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.331087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.331087 (E_RNA) where: Base-Base interactions energy: -268.570 where: short stacking energy: -129.733 Base-Backbone interact. energy: -0.871 local terms energy: -144.889398 where: bonds (distance) C4'-P energy: -36.241 bonds (distance) P-C4' energy: -31.057 flat angles C4'-P-C4' energy: -29.989 flat angles P-C4'-P energy: -19.418 tors. eta vs tors. theta energy: -28.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -378.843342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.843342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.843342 (E_RNA) where: Base-Base interactions energy: -215.999 where: short stacking energy: -114.405 Base-Backbone interact. energy: 0.424 local terms energy: -163.268861 where: bonds (distance) C4'-P energy: -33.092 bonds (distance) P-C4' energy: -28.821 flat angles C4'-P-C4' energy: -39.554 flat angles P-C4'-P energy: -31.227 tors. eta vs tors. theta energy: -30.575 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: 9 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -318.700591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.700591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.700591 (E_RNA) where: Base-Base interactions energy: -183.444 where: short stacking energy: -103.277 Base-Backbone interact. energy: -0.436 local terms energy: -134.821067 where: bonds (distance) C4'-P energy: -30.140 bonds (distance) P-C4' energy: -33.853 flat angles C4'-P-C4' energy: -29.501 flat angles P-C4'-P energy: -21.363 tors. eta vs tors. theta energy: -19.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -249.560233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.560233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.560233 (E_RNA) where: Base-Base interactions energy: -138.365 where: short stacking energy: -80.895 Base-Backbone interact. energy: -0.699 local terms energy: -110.496334 where: bonds (distance) C4'-P energy: -31.182 bonds (distance) P-C4' energy: -34.982 flat angles C4'-P-C4' energy: -23.438 flat angles P-C4'-P energy: -11.278 tors. eta vs tors. theta energy: -9.616 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: 10, replica: 5 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -181.736899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.736899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.736899 (E_RNA) where: Base-Base interactions energy: -53.518 where: short stacking energy: -39.380 Base-Backbone interact. energy: 0.662 local terms energy: -128.880825 where: bonds (distance) C4'-P energy: -36.210 bonds (distance) P-C4' energy: -43.588 flat angles C4'-P-C4' energy: -33.293 flat angles P-C4'-P energy: -21.152 tors. eta vs tors. theta energy: 5.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -619.009342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.009342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.009342 (E_RNA) where: Base-Base interactions energy: -423.336 where: short stacking energy: -188.249 Base-Backbone interact. energy: -1.016 local terms energy: -194.657489 where: bonds (distance) C4'-P energy: -35.248 bonds (distance) P-C4' energy: -39.364 flat angles C4'-P-C4' energy: -36.808 flat angles P-C4'-P energy: -31.759 tors. eta vs tors. theta energy: -51.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -577.589259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.589259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.589259 (E_RNA) where: Base-Base interactions energy: -392.670 where: short stacking energy: -176.418 Base-Backbone interact. energy: -2.117 local terms energy: -182.802922 where: bonds (distance) C4'-P energy: -28.332 bonds (distance) P-C4' energy: -37.619 flat angles C4'-P-C4' energy: -40.528 flat angles P-C4'-P energy: -27.205 tors. eta vs tors. theta energy: -49.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -539.469746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.469746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.469746 (E_RNA) where: Base-Base interactions energy: -361.216 where: short stacking energy: -153.133 Base-Backbone interact. energy: -0.614 local terms energy: -177.638936 where: bonds (distance) C4'-P energy: -32.632 bonds (distance) P-C4' energy: -35.375 flat angles C4'-P-C4' energy: -43.759 flat angles P-C4'-P energy: -23.801 tors. eta vs tors. theta energy: -42.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -460.406020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.406020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.406020 (E_RNA) where: Base-Base interactions energy: -300.698 where: short stacking energy: -124.055 Base-Backbone interact. energy: 0.280 local terms energy: -159.988098 where: bonds (distance) C4'-P energy: -29.344 bonds (distance) P-C4' energy: -37.862 flat angles C4'-P-C4' energy: -39.691 flat angles P-C4'-P energy: -22.233 tors. eta vs tors. theta energy: -30.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -468.122315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.122315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.122315 (E_RNA) where: Base-Base interactions energy: -298.857 where: short stacking energy: -144.697 Base-Backbone interact. energy: -0.176 local terms energy: -169.089700 where: bonds (distance) C4'-P energy: -31.905 bonds (distance) P-C4' energy: -32.273 flat angles C4'-P-C4' energy: -37.827 flat angles P-C4'-P energy: -28.343 tors. eta vs tors. theta energy: -38.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -403.524412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.524412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.524412 (E_RNA) where: Base-Base interactions energy: -234.808 where: short stacking energy: -128.312 Base-Backbone interact. energy: -0.057 local terms energy: -168.659461 where: bonds (distance) C4'-P energy: -37.838 bonds (distance) P-C4' energy: -37.416 flat angles C4'-P-C4' energy: -40.338 flat angles P-C4'-P energy: -21.272 tors. eta vs tors. theta energy: -31.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -419.312959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.312959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.312959 (E_RNA) where: Base-Base interactions energy: -279.888 where: short stacking energy: -128.346 Base-Backbone interact. energy: 2.681 local terms energy: -142.106199 where: bonds (distance) C4'-P energy: -33.954 bonds (distance) P-C4' energy: -24.631 flat angles C4'-P-C4' energy: -29.255 flat angles P-C4'-P energy: -22.175 tors. eta vs tors. theta energy: -32.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -334.245120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.245120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.245120 (E_RNA) where: Base-Base interactions energy: -182.101 where: short stacking energy: -98.193 Base-Backbone interact. energy: -0.158 local terms energy: -151.986547 where: bonds (distance) C4'-P energy: -32.786 bonds (distance) P-C4' energy: -42.231 flat angles C4'-P-C4' energy: -28.580 flat angles P-C4'-P energy: -25.452 tors. eta vs tors. theta energy: -22.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -262.888994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.888994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.888994 (E_RNA) where: Base-Base interactions energy: -139.378 where: short stacking energy: -69.508 Base-Backbone interact. energy: -0.460 local terms energy: -123.050850 where: bonds (distance) C4'-P energy: -28.607 bonds (distance) P-C4' energy: -37.877 flat angles C4'-P-C4' energy: -35.979 flat angles P-C4'-P energy: -24.281 tors. eta vs tors. theta energy: 3.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -162.753375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.753375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.753375 (E_RNA) where: Base-Base interactions energy: -53.088 where: short stacking energy: -52.473 Base-Backbone interact. energy: -0.596 local terms energy: -109.069425 where: bonds (distance) C4'-P energy: -27.713 bonds (distance) P-C4' energy: -34.912 flat angles C4'-P-C4' energy: -21.521 flat angles P-C4'-P energy: -22.834 tors. eta vs tors. theta energy: -2.089 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: 6 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -622.911733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.911733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.911733 (E_RNA) where: Base-Base interactions energy: -412.005 where: short stacking energy: -186.379 Base-Backbone interact. energy: -0.966 local terms energy: -209.940615 where: bonds (distance) C4'-P energy: -40.288 bonds (distance) P-C4' energy: -41.545 flat angles C4'-P-C4' energy: -44.413 flat angles P-C4'-P energy: -27.128 tors. eta vs tors. theta energy: -56.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -561.421835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.421835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.421835 (E_RNA) where: Base-Base interactions energy: -375.386 where: short stacking energy: -178.050 Base-Backbone interact. energy: 3.158 local terms energy: -189.194069 where: bonds (distance) C4'-P energy: -43.388 bonds (distance) P-C4' energy: -31.814 flat angles C4'-P-C4' energy: -41.621 flat angles P-C4'-P energy: -23.736 tors. eta vs tors. theta energy: -48.636 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: 4 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -544.943627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.943627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.943627 (E_RNA) where: Base-Base interactions energy: -348.471 where: short stacking energy: -148.585 Base-Backbone interact. energy: -0.800 local terms energy: -195.672950 where: bonds (distance) C4'-P energy: -44.188 bonds (distance) P-C4' energy: -40.281 flat angles C4'-P-C4' energy: -39.189 flat angles P-C4'-P energy: -29.350 tors. eta vs tors. theta energy: -42.665 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: 20 Temperature: 1.050000 Total energy: -451.527593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.527593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.527593 (E_RNA) where: Base-Base interactions energy: -296.842 where: short stacking energy: -138.813 Base-Backbone interact. energy: -0.084 local terms energy: -154.601422 where: bonds (distance) C4'-P energy: -32.938 bonds (distance) P-C4' energy: -36.340 flat angles C4'-P-C4' energy: -33.514 flat angles P-C4'-P energy: -19.070 tors. eta vs tors. theta energy: -32.739 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: 10 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -425.437427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.437427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.437427 (E_RNA) where: Base-Base interactions energy: -268.962 where: short stacking energy: -119.590 Base-Backbone interact. energy: -0.231 local terms energy: -156.244847 where: bonds (distance) C4'-P energy: -36.734 bonds (distance) P-C4' energy: -34.177 flat angles C4'-P-C4' energy: -39.513 flat angles P-C4'-P energy: -20.683 tors. eta vs tors. theta energy: -25.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -407.111368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.111368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.111368 (E_RNA) where: Base-Base interactions energy: -259.876 where: short stacking energy: -121.518 Base-Backbone interact. energy: -1.427 local terms energy: -145.808894 where: bonds (distance) C4'-P energy: -31.026 bonds (distance) P-C4' energy: -34.909 flat angles C4'-P-C4' energy: -36.511 flat angles P-C4'-P energy: -15.753 tors. eta vs tors. theta energy: -27.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -401.681376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.681376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.681376 (E_RNA) where: Base-Base interactions energy: -253.648 where: short stacking energy: -111.510 Base-Backbone interact. energy: -0.723 local terms energy: -147.310786 where: bonds (distance) C4'-P energy: -37.063 bonds (distance) P-C4' energy: -36.171 flat angles C4'-P-C4' energy: -32.233 flat angles P-C4'-P energy: -17.602 tors. eta vs tors. theta energy: -24.242 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: 8, replica: 9 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -295.691205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.691205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.691205 (E_RNA) where: Base-Base interactions energy: -163.807 where: short stacking energy: -88.802 Base-Backbone interact. energy: 0.983 local terms energy: -132.866734 where: bonds (distance) C4'-P energy: -29.914 bonds (distance) P-C4' energy: -34.673 flat angles C4'-P-C4' energy: -31.536 flat angles P-C4'-P energy: -22.260 tors. eta vs tors. theta energy: -14.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -242.863777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.863777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.863777 (E_RNA) where: Base-Base interactions energy: -127.000 where: short stacking energy: -65.183 Base-Backbone interact. energy: -0.458 local terms energy: -115.406086 where: bonds (distance) C4'-P energy: -26.827 bonds (distance) P-C4' energy: -29.117 flat angles C4'-P-C4' energy: -28.111 flat angles P-C4'-P energy: -22.550 tors. eta vs tors. theta energy: -8.800 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: 5 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -172.680439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.680439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.680439 (E_RNA) where: Base-Base interactions energy: -57.899 where: short stacking energy: -43.458 Base-Backbone interact. energy: -0.485 local terms energy: -114.296436 where: bonds (distance) C4'-P energy: -39.158 bonds (distance) P-C4' energy: -31.521 flat angles C4'-P-C4' energy: -25.116 flat angles P-C4'-P energy: -16.022 tors. eta vs tors. theta energy: -2.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -610.174205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.174205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.174205 (E_RNA) where: Base-Base interactions energy: -413.838 where: short stacking energy: -182.245 Base-Backbone interact. energy: -0.956 local terms energy: -195.379881 where: bonds (distance) C4'-P energy: -36.566 bonds (distance) P-C4' energy: -35.608 flat angles C4'-P-C4' energy: -43.988 flat angles P-C4'-P energy: -31.333 tors. eta vs tors. theta energy: -47.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -565.733868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.733868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.733868 (E_RNA) where: Base-Base interactions energy: -369.778 where: short stacking energy: -181.808 Base-Backbone interact. energy: -0.175 local terms energy: -195.781183 where: bonds (distance) C4'-P energy: -36.060 bonds (distance) P-C4' energy: -35.148 flat angles C4'-P-C4' energy: -41.585 flat angles P-C4'-P energy: -31.390 tors. eta vs tors. theta energy: -51.598 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: 4 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -521.035624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.035624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.035624 (E_RNA) where: Base-Base interactions energy: -336.616 where: short stacking energy: -156.493 Base-Backbone interact. energy: -1.327 local terms energy: -183.092453 where: bonds (distance) C4'-P energy: -33.653 bonds (distance) P-C4' energy: -43.477 flat angles C4'-P-C4' energy: -35.729 flat angles P-C4'-P energy: -25.981 tors. eta vs tors. theta energy: -44.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -460.522805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.522805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.522805 (E_RNA) where: Base-Base interactions energy: -295.034 where: short stacking energy: -129.202 Base-Backbone interact. energy: -0.453 local terms energy: -165.035740 where: bonds (distance) C4'-P energy: -34.766 bonds (distance) P-C4' energy: -42.511 flat angles C4'-P-C4' energy: -36.360 flat angles P-C4'-P energy: -20.633 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: 5, replica: 10 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -426.637654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.637654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.637654 (E_RNA) where: Base-Base interactions energy: -261.828 where: short stacking energy: -131.079 Base-Backbone interact. energy: -0.121 local terms energy: -164.688599 where: bonds (distance) C4'-P energy: -33.874 bonds (distance) P-C4' energy: -35.629 flat angles C4'-P-C4' energy: -38.421 flat angles P-C4'-P energy: -25.231 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: 6, replica: 8 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -395.072388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.072388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.072388 (E_RNA) where: Base-Base interactions energy: -249.720 where: short stacking energy: -123.353 Base-Backbone interact. energy: -0.273 local terms energy: -145.079785 where: bonds (distance) C4'-P energy: -33.121 bonds (distance) P-C4' energy: -34.907 flat angles C4'-P-C4' energy: -32.528 flat angles P-C4'-P energy: -11.096 tors. eta vs tors. theta energy: -33.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -385.659235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.659235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.659235 (E_RNA) where: Base-Base interactions energy: -251.803 where: short stacking energy: -118.441 Base-Backbone interact. energy: -0.929 local terms energy: -132.926356 where: bonds (distance) C4'-P energy: -28.618 bonds (distance) P-C4' energy: -30.579 flat angles C4'-P-C4' energy: -36.113 flat angles P-C4'-P energy: -14.825 tors. eta vs tors. theta energy: -22.793 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: 21 Temperature: 1.250000 Total energy: -327.362173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.362173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.362173 (E_RNA) where: Base-Base interactions energy: -206.302 where: short stacking energy: -130.419 Base-Backbone interact. energy: 3.612 local terms energy: -124.671937 where: bonds (distance) C4'-P energy: -26.504 bonds (distance) P-C4' energy: -27.313 flat angles C4'-P-C4' energy: -31.485 flat angles P-C4'-P energy: -14.143 tors. eta vs tors. theta energy: -25.227 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: 7 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -251.147826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.147826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.147826 (E_RNA) where: Base-Base interactions energy: -137.363 where: short stacking energy: -79.673 Base-Backbone interact. energy: -1.118 local terms energy: -112.666508 where: bonds (distance) C4'-P energy: -28.583 bonds (distance) P-C4' energy: -35.529 flat angles C4'-P-C4' energy: -26.318 flat angles P-C4'-P energy: -10.311 tors. eta vs tors. theta energy: -11.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -199.089131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.089131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.089131 (E_RNA) where: Base-Base interactions energy: -89.613 where: short stacking energy: -50.148 Base-Backbone interact. energy: 0.274 local terms energy: -109.750508 where: bonds (distance) C4'-P energy: -28.327 bonds (distance) P-C4' energy: -29.428 flat angles C4'-P-C4' energy: -32.127 flat angles P-C4'-P energy: -18.549 tors. eta vs tors. theta energy: -1.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -591.052526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.052526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.052526 (E_RNA) where: Base-Base interactions energy: -401.829 where: short stacking energy: -174.622 Base-Backbone interact. energy: -0.531 local terms energy: -188.692643 where: bonds (distance) C4'-P energy: -36.608 bonds (distance) P-C4' energy: -39.848 flat angles C4'-P-C4' energy: -37.858 flat angles P-C4'-P energy: -25.383 tors. eta vs tors. theta energy: -48.995 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: 2, replica: 6 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -603.656092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.656092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.656092 (E_RNA) where: Base-Base interactions energy: -410.438 where: short stacking energy: -178.022 Base-Backbone interact. energy: -0.837 local terms energy: -192.381318 where: bonds (distance) C4'-P energy: -34.098 bonds (distance) P-C4' energy: -41.244 flat angles C4'-P-C4' energy: -42.981 flat angles P-C4'-P energy: -27.109 tors. eta vs tors. theta energy: -46.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -548.627959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.627959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.627959 (E_RNA) where: Base-Base interactions energy: -365.583 where: short stacking energy: -161.746 Base-Backbone interact. energy: -0.035 local terms energy: -183.009983 where: bonds (distance) C4'-P energy: -38.089 bonds (distance) P-C4' energy: -36.389 flat angles C4'-P-C4' energy: -40.278 flat angles P-C4'-P energy: -21.118 tors. eta vs tors. theta energy: -47.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -478.672102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.672102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.672102 (E_RNA) where: Base-Base interactions energy: -310.480 where: short stacking energy: -158.177 Base-Backbone interact. energy: 0.802 local terms energy: -168.993740 where: bonds (distance) C4'-P energy: -35.678 bonds (distance) P-C4' energy: -34.293 flat angles C4'-P-C4' energy: -36.743 flat angles P-C4'-P energy: -24.138 tors. eta vs tors. theta energy: -38.142 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: 10 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -456.259084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.259084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.259084 (E_RNA) where: Base-Base interactions energy: -268.688 where: short stacking energy: -144.000 Base-Backbone interact. energy: -0.146 local terms energy: -187.425578 where: bonds (distance) C4'-P energy: -30.666 bonds (distance) P-C4' energy: -35.852 flat angles C4'-P-C4' energy: -44.010 flat angles P-C4'-P energy: -29.979 tors. eta vs tors. theta energy: -46.918 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: 22 Temperature: 1.150000 Total energy: -348.069903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.069903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.069903 (E_RNA) where: Base-Base interactions energy: -203.487 where: short stacking energy: -98.310 Base-Backbone interact. energy: -1.495 local terms energy: -143.087353 where: bonds (distance) C4'-P energy: -34.570 bonds (distance) P-C4' energy: -28.575 flat angles C4'-P-C4' energy: -36.052 flat angles P-C4'-P energy: -21.250 tors. eta vs tors. theta energy: -22.640 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: 7, replica: 3 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -376.232754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.232754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.232754 (E_RNA) where: Base-Base interactions energy: -259.623 where: short stacking energy: -108.634 Base-Backbone interact. energy: -2.232 local terms energy: -114.377533 where: bonds (distance) C4'-P energy: -33.247 bonds (distance) P-C4' energy: -22.669 flat angles C4'-P-C4' energy: -40.390 flat angles P-C4'-P energy: -7.025 tors. eta vs tors. theta energy: -11.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -303.137398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.137398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.137398 (E_RNA) where: Base-Base interactions energy: -172.048 where: short stacking energy: -96.788 Base-Backbone interact. energy: -2.056 local terms energy: -129.033466 where: bonds (distance) C4'-P energy: -23.793 bonds (distance) P-C4' energy: -33.312 flat angles C4'-P-C4' energy: -37.864 flat angles P-C4'-P energy: -21.337 tors. eta vs tors. theta energy: -12.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -217.020503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.020503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.020503 (E_RNA) where: Base-Base interactions energy: -105.592 where: short stacking energy: -66.732 Base-Backbone interact. energy: -0.910 local terms energy: -110.518667 where: bonds (distance) C4'-P energy: -27.990 bonds (distance) P-C4' energy: -29.306 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -21.024 tors. eta vs tors. theta energy: -0.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -221.491408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.491408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.491408 (E_RNA) where: Base-Base interactions energy: -114.025 where: short stacking energy: -65.634 Base-Backbone interact. energy: -0.380 local terms energy: -107.085627 where: bonds (distance) C4'-P energy: -26.886 bonds (distance) P-C4' energy: -29.191 flat angles C4'-P-C4' energy: -28.287 flat angles P-C4'-P energy: -19.954 tors. eta vs tors. theta energy: -2.768 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: 1 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -596.879002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.879002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.879002 (E_RNA) where: Base-Base interactions energy: -405.222 where: short stacking energy: -172.608 Base-Backbone interact. energy: -1.085 local terms energy: -190.571646 where: bonds (distance) C4'-P energy: -35.757 bonds (distance) P-C4' energy: -34.716 flat angles C4'-P-C4' energy: -42.009 flat angles P-C4'-P energy: -28.782 tors. eta vs tors. theta energy: -49.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -593.904827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.904827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.904827 (E_RNA) where: Base-Base interactions energy: -398.386 where: short stacking energy: -178.593 Base-Backbone interact. energy: -0.533 local terms energy: -194.985743 where: bonds (distance) C4'-P energy: -32.611 bonds (distance) P-C4' energy: -36.376 flat angles C4'-P-C4' energy: -43.446 flat angles P-C4'-P energy: -32.334 tors. eta vs tors. theta energy: -50.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -557.599710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.599710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.599710 (E_RNA) where: Base-Base interactions energy: -388.467 where: short stacking energy: -153.728 Base-Backbone interact. energy: -0.375 local terms energy: -168.757974 where: bonds (distance) C4'-P energy: -32.865 bonds (distance) P-C4' energy: -37.396 flat angles C4'-P-C4' energy: -37.420 flat angles P-C4'-P energy: -19.994 tors. eta vs tors. theta energy: -41.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -462.658286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.658286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.658286 (E_RNA) where: Base-Base interactions energy: -290.865 where: short stacking energy: -154.778 Base-Backbone interact. energy: -0.188 local terms energy: -171.605551 where: bonds (distance) C4'-P energy: -30.730 bonds (distance) P-C4' energy: -33.277 flat angles C4'-P-C4' energy: -36.606 flat angles P-C4'-P energy: -29.320 tors. eta vs tors. theta energy: -41.672 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: 2 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -433.558044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.558044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.558044 (E_RNA) where: Base-Base interactions energy: -281.888 where: short stacking energy: -128.588 Base-Backbone interact. energy: 1.108 local terms energy: -152.778864 where: bonds (distance) C4'-P energy: -31.693 bonds (distance) P-C4' energy: -27.007 flat angles C4'-P-C4' energy: -37.169 flat angles P-C4'-P energy: -25.620 tors. eta vs tors. theta energy: -31.290 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: 8 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -354.323401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.323401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.323401 (E_RNA) where: Base-Base interactions energy: -214.108 where: short stacking energy: -109.056 Base-Backbone interact. energy: 1.298 local terms energy: -141.513877 where: bonds (distance) C4'-P energy: -38.259 bonds (distance) P-C4' energy: -38.630 flat angles C4'-P-C4' energy: -33.516 flat angles P-C4'-P energy: -7.825 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: 7, replica: 3 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -426.590835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.590835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.590835 (E_RNA) where: Base-Base interactions energy: -268.838 where: short stacking energy: -109.784 Base-Backbone interact. energy: 0.416 local terms energy: -158.168434 where: bonds (distance) C4'-P energy: -35.158 bonds (distance) P-C4' energy: -40.740 flat angles C4'-P-C4' energy: -32.252 flat angles P-C4'-P energy: -22.537 tors. eta vs tors. theta energy: -27.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -314.758240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.758240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.758240 (E_RNA) where: Base-Base interactions energy: -187.602 where: short stacking energy: -97.794 Base-Backbone interact. energy: -1.963 local terms energy: -125.193200 where: bonds (distance) C4'-P energy: -33.143 bonds (distance) P-C4' energy: -27.856 flat angles C4'-P-C4' energy: -28.481 flat angles P-C4'-P energy: -20.107 tors. eta vs tors. theta energy: -15.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -253.158930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.158930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.158930 (E_RNA) where: Base-Base interactions energy: -125.397 where: short stacking energy: -72.962 Base-Backbone interact. energy: -0.448 local terms energy: -127.314214 where: bonds (distance) C4'-P energy: -31.796 bonds (distance) P-C4' energy: -37.832 flat angles C4'-P-C4' energy: -24.753 flat angles P-C4'-P energy: -22.133 tors. eta vs tors. theta energy: -10.800 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: 5 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -180.486493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.486493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.486493 (E_RNA) where: Base-Base interactions energy: -63.203 where: short stacking energy: -56.289 Base-Backbone interact. energy: -0.493 local terms energy: -116.791151 where: bonds (distance) C4'-P energy: -32.829 bonds (distance) P-C4' energy: -35.245 flat angles C4'-P-C4' energy: -29.037 flat angles P-C4'-P energy: -18.446 tors. eta vs tors. theta energy: -1.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -616.467099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.467099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.467099 (E_RNA) where: Base-Base interactions energy: -418.158 where: short stacking energy: -190.808 Base-Backbone interact. energy: -1.115 local terms energy: -197.193811 where: bonds (distance) C4'-P energy: -38.511 bonds (distance) P-C4' energy: -38.234 flat angles C4'-P-C4' energy: -38.477 flat angles P-C4'-P energy: -27.201 tors. eta vs tors. theta energy: -54.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -567.024279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.024279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.024279 (E_RNA) where: Base-Base interactions energy: -370.914 where: short stacking energy: -155.534 Base-Backbone interact. energy: 1.014 local terms energy: -197.123440 where: bonds (distance) C4'-P energy: -40.108 bonds (distance) P-C4' energy: -38.341 flat angles C4'-P-C4' energy: -39.509 flat angles P-C4'-P energy: -27.537 tors. eta vs tors. theta energy: -51.630 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: 3, replica: 4 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -583.455195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.455195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.455195 (E_RNA) where: Base-Base interactions energy: -402.382 where: short stacking energy: -170.185 Base-Backbone interact. energy: -0.342 local terms energy: -180.731462 where: bonds (distance) C4'-P energy: -39.555 bonds (distance) P-C4' energy: -31.422 flat angles C4'-P-C4' energy: -42.336 flat angles P-C4'-P energy: -20.370 tors. eta vs tors. theta energy: -47.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -449.862839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.862839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.862839 (E_RNA) where: Base-Base interactions energy: -284.917 where: short stacking energy: -143.487 Base-Backbone interact. energy: 0.116 local terms energy: -165.060937 where: bonds (distance) C4'-P energy: -35.492 bonds (distance) P-C4' energy: -32.694 flat angles C4'-P-C4' energy: -38.685 flat angles P-C4'-P energy: -21.360 tors. eta vs tors. theta energy: -36.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -473.876143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.876143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.876143 (E_RNA) where: Base-Base interactions energy: -308.637 where: short stacking energy: -147.684 Base-Backbone interact. energy: -1.039 local terms energy: -164.199251 where: bonds (distance) C4'-P energy: -36.977 bonds (distance) P-C4' energy: -36.315 flat angles C4'-P-C4' energy: -36.049 flat angles P-C4'-P energy: -19.380 tors. eta vs tors. theta energy: -35.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -345.017535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.017535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.017535 (E_RNA) where: Base-Base interactions energy: -198.019 where: short stacking energy: -114.910 Base-Backbone interact. energy: -0.223 local terms energy: -146.774955 where: bonds (distance) C4'-P energy: -32.359 bonds (distance) P-C4' energy: -36.897 flat angles C4'-P-C4' energy: -33.211 flat angles P-C4'-P energy: -23.379 tors. eta vs tors. theta energy: -20.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -408.512813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.512813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.512813 (E_RNA) where: Base-Base interactions energy: -267.841 where: short stacking energy: -114.486 Base-Backbone interact. energy: -0.205 local terms energy: -140.467234 where: bonds (distance) C4'-P energy: -30.013 bonds (distance) P-C4' energy: -30.518 flat angles C4'-P-C4' energy: -32.018 flat angles P-C4'-P energy: -20.216 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: 8, replica: 9 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -325.477774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.477774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.477774 (E_RNA) where: Base-Base interactions energy: -190.051 where: short stacking energy: -92.030 Base-Backbone interact. energy: -1.517 local terms energy: -133.909491 where: bonds (distance) C4'-P energy: -26.332 bonds (distance) P-C4' energy: -34.992 flat angles C4'-P-C4' energy: -34.491 flat angles P-C4'-P energy: -27.085 tors. eta vs tors. theta energy: -11.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -246.509125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.509125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.509125 (E_RNA) where: Base-Base interactions energy: -111.589 where: short stacking energy: -67.768 Base-Backbone interact. energy: -0.262 local terms energy: -134.658079 where: bonds (distance) C4'-P energy: -36.408 bonds (distance) P-C4' energy: -32.129 flat angles C4'-P-C4' energy: -34.912 flat angles P-C4'-P energy: -20.409 tors. eta vs tors. theta energy: -10.800 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: 5 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -196.221508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.221508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.221508 (E_RNA) where: Base-Base interactions energy: -84.410 where: short stacking energy: -49.437 Base-Backbone interact. energy: -0.451 local terms energy: -111.360324 where: bonds (distance) C4'-P energy: -35.861 bonds (distance) P-C4' energy: -38.208 flat angles C4'-P-C4' energy: -22.390 flat angles P-C4'-P energy: -15.388 tors. eta vs tors. theta energy: 0.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -606.782712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.782712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.782712 (E_RNA) where: Base-Base interactions energy: -397.735 where: short stacking energy: -176.755 Base-Backbone interact. energy: -1.043 local terms energy: -208.005480 where: bonds (distance) C4'-P energy: -40.761 bonds (distance) P-C4' energy: -39.791 flat angles C4'-P-C4' energy: -39.997 flat angles P-C4'-P energy: -32.311 tors. eta vs tors. theta energy: -55.146 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: 25 Temperature: 0.950000 Total energy: -568.358891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.358891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.358891 (E_RNA) where: Base-Base interactions energy: -386.679 where: short stacking energy: -187.588 Base-Backbone interact. energy: -1.193 local terms energy: -180.487312 where: bonds (distance) C4'-P energy: -28.177 bonds (distance) P-C4' energy: -38.944 flat angles C4'-P-C4' energy: -36.828 flat angles P-C4'-P energy: -22.611 tors. eta vs tors. theta energy: -53.927 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: 3, replica: 4 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -565.988811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.988811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.988811 (E_RNA) where: Base-Base interactions energy: -396.967 where: short stacking energy: -168.326 Base-Backbone interact. energy: -1.144 local terms energy: -167.877346 where: bonds (distance) C4'-P energy: -33.654 bonds (distance) P-C4' energy: -36.077 flat angles C4'-P-C4' energy: -34.372 flat angles P-C4'-P energy: -26.161 tors. eta vs tors. theta energy: -37.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -501.311946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.311946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.311946 (E_RNA) where: Base-Base interactions energy: -333.914 where: short stacking energy: -149.046 Base-Backbone interact. energy: -0.956 local terms energy: -166.442524 where: bonds (distance) C4'-P energy: -29.533 bonds (distance) P-C4' energy: -42.189 flat angles C4'-P-C4' energy: -32.684 flat angles P-C4'-P energy: -24.550 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: 5, replica: 10 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -438.851407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.851407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.851407 (E_RNA) where: Base-Base interactions energy: -264.433 where: short stacking energy: -136.271 Base-Backbone interact. energy: -0.119 local terms energy: -174.300137 where: bonds (distance) C4'-P energy: -43.999 bonds (distance) P-C4' energy: -34.734 flat angles C4'-P-C4' energy: -40.823 flat angles P-C4'-P energy: -23.872 tors. eta vs tors. theta energy: -30.872 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: 3 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -438.869344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.869344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.869344 (E_RNA) where: Base-Base interactions energy: -286.691 where: short stacking energy: -137.886 Base-Backbone interact. energy: -2.397 local terms energy: -149.781513 where: bonds (distance) C4'-P energy: -24.735 bonds (distance) P-C4' energy: -39.796 flat angles C4'-P-C4' energy: -33.444 flat angles P-C4'-P energy: -22.404 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: 7, replica: 8 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -297.916484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.916484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.916484 (E_RNA) where: Base-Base interactions energy: -171.073 where: short stacking energy: -97.287 Base-Backbone interact. energy: -0.551 local terms energy: -126.291690 where: bonds (distance) C4'-P energy: -27.997 bonds (distance) P-C4' energy: -29.261 flat angles C4'-P-C4' energy: -27.963 flat angles P-C4'-P energy: -17.914 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: 8, replica: 9 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -323.895086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.895086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.895086 (E_RNA) where: Base-Base interactions energy: -187.143 where: short stacking energy: -88.725 Base-Backbone interact. energy: 1.946 local terms energy: -138.697609 where: bonds (distance) C4'-P energy: -35.854 bonds (distance) P-C4' energy: -33.595 flat angles C4'-P-C4' energy: -32.863 flat angles P-C4'-P energy: -18.763 tors. eta vs tors. theta energy: -17.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -241.980817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.980817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.980817 (E_RNA) where: Base-Base interactions energy: -118.608 where: short stacking energy: -62.599 Base-Backbone interact. energy: -2.385 local terms energy: -120.988560 where: bonds (distance) C4'-P energy: -38.378 bonds (distance) P-C4' energy: -38.853 flat angles C4'-P-C4' energy: -22.570 flat angles P-C4'-P energy: -21.852 tors. eta vs tors. theta energy: 0.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -192.448662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.448662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.448662 (E_RNA) where: Base-Base interactions energy: -100.000 where: short stacking energy: -49.326 Base-Backbone interact. energy: 3.191 local terms energy: -95.639892 where: bonds (distance) C4'-P energy: -29.568 bonds (distance) P-C4' energy: -43.340 flat angles C4'-P-C4' energy: -15.516 flat angles P-C4'-P energy: -10.389 tors. eta vs tors. theta energy: 3.173 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: 6 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -616.434016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.434016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.434016 (E_RNA) where: Base-Base interactions energy: -435.103 where: short stacking energy: -188.768 Base-Backbone interact. energy: -0.727 local terms energy: -180.603761 where: bonds (distance) C4'-P energy: -30.073 bonds (distance) P-C4' energy: -34.801 flat angles C4'-P-C4' energy: -39.596 flat angles P-C4'-P energy: -25.812 tors. eta vs tors. theta energy: -50.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -574.297881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.297881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.297881 (E_RNA) where: Base-Base interactions energy: -385.728 where: short stacking energy: -165.438 Base-Backbone interact. energy: -0.383 local terms energy: -188.186883 where: bonds (distance) C4'-P energy: -41.716 bonds (distance) P-C4' energy: -38.082 flat angles C4'-P-C4' energy: -37.301 flat angles P-C4'-P energy: -25.084 tors. eta vs tors. theta energy: -46.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -567.113658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.113658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.113658 (E_RNA) where: Base-Base interactions energy: -382.165 where: short stacking energy: -156.272 Base-Backbone interact. energy: -1.420 local terms energy: -183.528170 where: bonds (distance) C4'-P energy: -30.645 bonds (distance) P-C4' energy: -40.394 flat angles C4'-P-C4' energy: -39.474 flat angles P-C4'-P energy: -26.348 tors. eta vs tors. theta energy: -46.667 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: 2 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -461.540842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.540842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.540842 (E_RNA) where: Base-Base interactions energy: -285.714 where: short stacking energy: -138.053 Base-Backbone interact. energy: -1.835 local terms energy: -173.991220 where: bonds (distance) C4'-P energy: -36.817 bonds (distance) P-C4' energy: -42.731 flat angles C4'-P-C4' energy: -39.273 flat angles P-C4'-P energy: -24.679 tors. eta vs tors. theta energy: -30.491 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: 3 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -462.576682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.576682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.576682 (E_RNA) where: Base-Base interactions energy: -307.846 where: short stacking energy: -150.820 Base-Backbone interact. energy: -1.147 local terms energy: -153.583286 where: bonds (distance) C4'-P energy: -21.203 bonds (distance) P-C4' energy: -35.111 flat angles C4'-P-C4' energy: -38.191 flat angles P-C4'-P energy: -25.239 tors. eta vs tors. theta energy: -33.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -422.365720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.365720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.365720 (E_RNA) where: Base-Base interactions energy: -267.183 where: short stacking energy: -133.164 Base-Backbone interact. energy: -0.304 local terms energy: -154.879469 where: bonds (distance) C4'-P energy: -38.420 bonds (distance) P-C4' energy: -31.232 flat angles C4'-P-C4' energy: -32.198 flat angles P-C4'-P energy: -14.969 tors. eta vs tors. theta energy: -38.060 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: 8 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -290.480217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.480217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.480217 (E_RNA) where: Base-Base interactions energy: -149.903 where: short stacking energy: -85.644 Base-Backbone interact. energy: -1.163 local terms energy: -139.413670 where: bonds (distance) C4'-P energy: -43.851 bonds (distance) P-C4' energy: -36.320 flat angles C4'-P-C4' energy: -27.293 flat angles P-C4'-P energy: -14.110 tors. eta vs tors. theta energy: -17.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -338.984817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.984817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.984817 (E_RNA) where: Base-Base interactions energy: -204.141 where: short stacking energy: -106.408 Base-Backbone interact. energy: 0.998 local terms energy: -135.841206 where: bonds (distance) C4'-P energy: -28.124 bonds (distance) P-C4' energy: -36.094 flat angles C4'-P-C4' energy: -38.878 flat angles P-C4'-P energy: -14.129 tors. eta vs tors. theta energy: -18.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -201.897095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.897095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.897095 (E_RNA) where: Base-Base interactions energy: -101.064 where: short stacking energy: -52.118 Base-Backbone interact. energy: 0.394 local terms energy: -101.227874 where: bonds (distance) C4'-P energy: -40.918 bonds (distance) P-C4' energy: -23.209 flat angles C4'-P-C4' energy: -20.127 flat angles P-C4'-P energy: -17.731 tors. eta vs tors. theta energy: 0.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -182.151103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.151103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.151103 (E_RNA) where: Base-Base interactions energy: -82.490 where: short stacking energy: -69.135 Base-Backbone interact. energy: 1.684 local terms energy: -101.345441 where: bonds (distance) C4'-P energy: -24.492 bonds (distance) P-C4' energy: -33.157 flat angles C4'-P-C4' energy: -25.268 flat angles P-C4'-P energy: -13.880 tors. eta vs tors. theta energy: -4.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -612.593013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.593013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.593013 (E_RNA) where: Base-Base interactions energy: -413.596 where: short stacking energy: -185.844 Base-Backbone interact. energy: 0.002 local terms energy: -198.998649 where: bonds (distance) C4'-P energy: -38.946 bonds (distance) P-C4' energy: -38.028 flat angles C4'-P-C4' energy: -41.662 flat angles P-C4'-P energy: -27.890 tors. eta vs tors. theta energy: -52.473 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: 4 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -579.016279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.016279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.016279 (E_RNA) where: Base-Base interactions energy: -390.112 where: short stacking energy: -179.054 Base-Backbone interact. energy: -0.113 local terms energy: -188.790854 where: bonds (distance) C4'-P energy: -31.336 bonds (distance) P-C4' energy: -42.968 flat angles C4'-P-C4' energy: -41.054 flat angles P-C4'-P energy: -24.074 tors. eta vs tors. theta energy: -49.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -542.363837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.363837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.363837 (E_RNA) where: Base-Base interactions energy: -370.019 where: short stacking energy: -168.346 Base-Backbone interact. energy: 0.841 local terms energy: -173.185851 where: bonds (distance) C4'-P energy: -36.069 bonds (distance) P-C4' energy: -35.177 flat angles C4'-P-C4' energy: -38.840 flat angles P-C4'-P energy: -20.586 tors. eta vs tors. theta energy: -42.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -484.733168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.733168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.733168 (E_RNA) where: Base-Base interactions energy: -302.577 where: short stacking energy: -145.280 Base-Backbone interact. energy: -0.559 local terms energy: -181.597081 where: bonds (distance) C4'-P energy: -36.697 bonds (distance) P-C4' energy: -37.553 flat angles C4'-P-C4' energy: -31.130 flat angles P-C4'-P energy: -31.356 tors. eta vs tors. theta energy: -44.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -468.556475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.556475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.556475 (E_RNA) where: Base-Base interactions energy: -309.007 where: short stacking energy: -145.544 Base-Backbone interact. energy: -0.156 local terms energy: -159.393506 where: bonds (distance) C4'-P energy: -34.601 bonds (distance) P-C4' energy: -34.467 flat angles C4'-P-C4' energy: -40.901 flat angles P-C4'-P energy: -20.015 tors. eta vs tors. theta energy: -29.410 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: 6, replica: 10 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -435.267859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.267859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.267859 (E_RNA) where: Base-Base interactions energy: -277.688 where: short stacking energy: -141.840 Base-Backbone interact. energy: -0.543 local terms energy: -157.036341 where: bonds (distance) C4'-P energy: -31.293 bonds (distance) P-C4' energy: -30.242 flat angles C4'-P-C4' energy: -37.450 flat angles P-C4'-P energy: -28.182 tors. eta vs tors. theta energy: -29.870 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: 8 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -292.905979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.905979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.905979 (E_RNA) where: Base-Base interactions energy: -172.301 where: short stacking energy: -97.795 Base-Backbone interact. energy: 1.723 local terms energy: -122.327527 where: bonds (distance) C4'-P energy: -29.272 bonds (distance) P-C4' energy: -29.917 flat angles C4'-P-C4' energy: -35.933 flat angles P-C4'-P energy: -15.869 tors. eta vs tors. theta energy: -11.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -354.575501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.575501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.575501 (E_RNA) where: Base-Base interactions energy: -222.461 where: short stacking energy: -98.938 Base-Backbone interact. energy: 0.738 local terms energy: -132.852540 where: bonds (distance) C4'-P energy: -29.466 bonds (distance) P-C4' energy: -36.058 flat angles C4'-P-C4' energy: -32.345 flat angles P-C4'-P energy: -17.435 tors. eta vs tors. theta energy: -17.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -173.320116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.320116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.320116 (E_RNA) where: Base-Base interactions energy: -67.719 where: short stacking energy: -59.512 Base-Backbone interact. energy: -0.538 local terms energy: -105.063499 where: bonds (distance) C4'-P energy: -37.268 bonds (distance) P-C4' energy: -33.492 flat angles C4'-P-C4' energy: -18.235 flat angles P-C4'-P energy: -13.573 tors. eta vs tors. theta energy: -2.496 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: 10, replica: 5 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -165.850842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.850842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.850842 (E_RNA) where: Base-Base interactions energy: -69.888 where: short stacking energy: -58.388 Base-Backbone interact. energy: -0.919 local terms energy: -95.044114 where: bonds (distance) C4'-P energy: -27.257 bonds (distance) P-C4' energy: -36.274 flat angles C4'-P-C4' energy: -25.453 flat angles P-C4'-P energy: -13.821 tors. eta vs tors. theta energy: 7.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -635.508462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.508462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.508462 (E_RNA) where: Base-Base interactions energy: -433.819 where: short stacking energy: -180.488 Base-Backbone interact. energy: -2.453 local terms energy: -199.236416 where: bonds (distance) C4'-P energy: -38.832 bonds (distance) P-C4' energy: -39.676 flat angles C4'-P-C4' energy: -41.904 flat angles P-C4'-P energy: -31.481 tors. eta vs tors. theta energy: -47.343 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: 4 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -574.855043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.855043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.855043 (E_RNA) where: Base-Base interactions energy: -376.217 where: short stacking energy: -154.283 Base-Backbone interact. energy: -0.501 local terms energy: -198.136758 where: bonds (distance) C4'-P energy: -41.919 bonds (distance) P-C4' energy: -36.778 flat angles C4'-P-C4' energy: -39.649 flat angles P-C4'-P energy: -30.195 tors. eta vs tors. theta energy: -49.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -543.624067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.624067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.624067 (E_RNA) where: Base-Base interactions energy: -357.385 where: short stacking energy: -165.255 Base-Backbone interact. energy: 0.202 local terms energy: -186.441213 where: bonds (distance) C4'-P energy: -32.169 bonds (distance) P-C4' energy: -41.345 flat angles C4'-P-C4' energy: -40.748 flat angles P-C4'-P energy: -27.202 tors. eta vs tors. theta energy: -44.977 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: 4, replica: 2 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -474.857703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.857703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.857703 (E_RNA) where: Base-Base interactions energy: -301.604 where: short stacking energy: -148.821 Base-Backbone interact. energy: -0.417 local terms energy: -172.837191 where: bonds (distance) C4'-P energy: -33.610 bonds (distance) P-C4' energy: -38.483 flat angles C4'-P-C4' energy: -40.939 flat angles P-C4'-P energy: -21.809 tors. eta vs tors. theta energy: -37.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -440.867741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.867741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.867741 (E_RNA) where: Base-Base interactions energy: -266.344 where: short stacking energy: -140.275 Base-Backbone interact. energy: 0.242 local terms energy: -174.765504 where: bonds (distance) C4'-P energy: -41.794 bonds (distance) P-C4' energy: -35.125 flat angles C4'-P-C4' energy: -36.841 flat angles P-C4'-P energy: -23.372 tors. eta vs tors. theta energy: -37.633 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: 3 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -439.828344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.828344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.828344 (E_RNA) where: Base-Base interactions energy: -297.937 where: short stacking energy: -139.868 Base-Backbone interact. energy: 0.256 local terms energy: -142.146523 where: bonds (distance) C4'-P energy: -34.071 bonds (distance) P-C4' energy: -29.571 flat angles C4'-P-C4' energy: -30.358 flat angles P-C4'-P energy: -14.856 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: 7, replica: 9 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -387.053086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.053086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.053086 (E_RNA) where: Base-Base interactions energy: -238.156 where: short stacking energy: -115.702 Base-Backbone interact. energy: -0.537 local terms energy: -148.359758 where: bonds (distance) C4'-P energy: -36.943 bonds (distance) P-C4' energy: -32.089 flat angles C4'-P-C4' energy: -33.205 flat angles P-C4'-P energy: -18.072 tors. eta vs tors. theta energy: -28.051 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: 28 Temperature: 1.250000 Total energy: -319.918338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.918338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.918338 (E_RNA) where: Base-Base interactions energy: -188.408 where: short stacking energy: -96.862 Base-Backbone interact. energy: 0.634 local terms energy: -132.144608 where: bonds (distance) C4'-P energy: -28.560 bonds (distance) P-C4' energy: -34.212 flat angles C4'-P-C4' energy: -31.294 flat angles P-C4'-P energy: -18.377 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: 5 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -231.110068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.110068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.110068 (E_RNA) where: Base-Base interactions energy: -118.076 where: short stacking energy: -73.801 Base-Backbone interact. energy: -1.029 local terms energy: -112.004979 where: bonds (distance) C4'-P energy: -32.126 bonds (distance) P-C4' energy: -29.455 flat angles C4'-P-C4' energy: -29.975 flat angles P-C4'-P energy: -14.483 tors. eta vs tors. theta energy: -5.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -199.380498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.380498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.380498 (E_RNA) where: Base-Base interactions energy: -74.159 where: short stacking energy: -56.233 Base-Backbone interact. energy: 0.646 local terms energy: -125.866848 where: bonds (distance) C4'-P energy: -34.631 bonds (distance) P-C4' energy: -29.597 flat angles C4'-P-C4' energy: -29.547 flat angles P-C4'-P energy: -19.726 tors. eta vs tors. theta energy: -12.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -627.681430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.681430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.681430 (E_RNA) where: Base-Base interactions energy: -428.013 where: short stacking energy: -176.514 Base-Backbone interact. energy: -1.984 local terms energy: -197.684341 where: bonds (distance) C4'-P energy: -31.259 bonds (distance) P-C4' energy: -42.101 flat angles C4'-P-C4' energy: -48.558 flat angles P-C4'-P energy: -27.662 tors. eta vs tors. theta energy: -48.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -574.777202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.777202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.777202 (E_RNA) where: Base-Base interactions energy: -383.625 where: short stacking energy: -169.787 Base-Backbone interact. energy: -1.874 local terms energy: -189.279090 where: bonds (distance) C4'-P energy: -39.327 bonds (distance) P-C4' energy: -34.261 flat angles C4'-P-C4' energy: -36.762 flat angles P-C4'-P energy: -33.123 tors. eta vs tors. theta energy: -45.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -576.544318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.544318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.544318 (E_RNA) where: Base-Base interactions energy: -400.566 where: short stacking energy: -166.024 Base-Backbone interact. energy: -0.267 local terms energy: -175.710910 where: bonds (distance) C4'-P energy: -31.276 bonds (distance) P-C4' energy: -31.852 flat angles C4'-P-C4' energy: -40.426 flat angles P-C4'-P energy: -25.215 tors. eta vs tors. theta energy: -46.942 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: 2 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -483.032339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.032339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.032339 (E_RNA) where: Base-Base interactions energy: -309.761 where: short stacking energy: -129.303 Base-Backbone interact. energy: -2.001 local terms energy: -171.269969 where: bonds (distance) C4'-P energy: -37.617 bonds (distance) P-C4' energy: -37.311 flat angles C4'-P-C4' energy: -41.959 flat angles P-C4'-P energy: -27.439 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: 5, replica: 10 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -444.266757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.266757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.266757 (E_RNA) where: Base-Base interactions energy: -269.846 where: short stacking energy: -140.344 Base-Backbone interact. energy: 0.997 local terms energy: -175.417976 where: bonds (distance) C4'-P energy: -32.617 bonds (distance) P-C4' energy: -36.844 flat angles C4'-P-C4' energy: -43.498 flat angles P-C4'-P energy: -18.959 tors. eta vs tors. theta energy: -43.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -473.637957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.637957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.637957 (E_RNA) where: Base-Base interactions energy: -305.155 where: short stacking energy: -129.725 Base-Backbone interact. energy: -0.334 local terms energy: -168.148410 where: bonds (distance) C4'-P energy: -39.828 bonds (distance) P-C4' energy: -29.780 flat angles C4'-P-C4' energy: -32.493 flat angles P-C4'-P energy: -25.777 tors. eta vs tors. theta energy: -40.270 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: 9 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -353.341327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.341327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.341327 (E_RNA) where: Base-Base interactions energy: -215.432 where: short stacking energy: -107.290 Base-Backbone interact. energy: -0.418 local terms energy: -137.491406 where: bonds (distance) C4'-P energy: -41.793 bonds (distance) P-C4' energy: -32.497 flat angles C4'-P-C4' energy: -22.780 flat angles P-C4'-P energy: -20.448 tors. eta vs tors. theta energy: -19.973 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: 5 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -223.228001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.228001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.228001 (E_RNA) where: Base-Base interactions energy: -115.510 where: short stacking energy: -66.798 Base-Backbone interact. energy: -0.269 local terms energy: -107.448867 where: bonds (distance) C4'-P energy: -31.025 bonds (distance) P-C4' energy: -30.829 flat angles C4'-P-C4' energy: -10.237 flat angles P-C4'-P energy: -26.108 tors. eta vs tors. theta energy: -9.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -263.493262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.493262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.493262 (E_RNA) where: Base-Base interactions energy: -143.135 where: short stacking energy: -68.062 Base-Backbone interact. energy: -0.748 local terms energy: -119.610237 where: bonds (distance) C4'-P energy: -28.392 bonds (distance) P-C4' energy: -45.227 flat angles C4'-P-C4' energy: -22.242 flat angles P-C4'-P energy: -15.069 tors. eta vs tors. theta energy: -8.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -186.062198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.062198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.062198 (E_RNA) where: Base-Base interactions energy: -85.048 where: short stacking energy: -65.689 Base-Backbone interact. energy: -0.305 local terms energy: -100.709054 where: bonds (distance) C4'-P energy: -24.029 bonds (distance) P-C4' energy: -31.377 flat angles C4'-P-C4' energy: -21.585 flat angles P-C4'-P energy: -20.170 tors. eta vs tors. theta energy: -3.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -619.504040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.504040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.504040 (E_RNA) where: Base-Base interactions energy: -420.882 where: short stacking energy: -175.757 Base-Backbone interact. energy: -1.000 local terms energy: -197.622464 where: bonds (distance) C4'-P energy: -35.707 bonds (distance) P-C4' energy: -37.672 flat angles C4'-P-C4' energy: -43.110 flat angles P-C4'-P energy: -29.690 tors. eta vs tors. theta energy: -51.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -582.734868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.734868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.734868 (E_RNA) where: Base-Base interactions energy: -400.794 where: short stacking energy: -174.310 Base-Backbone interact. energy: -0.616 local terms energy: -181.324628 where: bonds (distance) C4'-P energy: -28.379 bonds (distance) P-C4' energy: -41.840 flat angles C4'-P-C4' energy: -39.500 flat angles P-C4'-P energy: -26.907 tors. eta vs tors. theta energy: -44.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -580.854793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.854793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.854793 (E_RNA) where: Base-Base interactions energy: -384.194 where: short stacking energy: -168.606 Base-Backbone interact. energy: -0.502 local terms energy: -196.159247 where: bonds (distance) C4'-P energy: -36.943 bonds (distance) P-C4' energy: -42.449 flat angles C4'-P-C4' energy: -38.860 flat angles P-C4'-P energy: -26.576 tors. eta vs tors. theta energy: -51.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -481.958347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.958347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.958347 (E_RNA) where: Base-Base interactions energy: -310.681 where: short stacking energy: -131.138 Base-Backbone interact. energy: -0.643 local terms energy: -170.634286 where: bonds (distance) C4'-P energy: -40.457 bonds (distance) P-C4' energy: -32.497 flat angles C4'-P-C4' energy: -35.558 flat angles P-C4'-P energy: -27.690 tors. eta vs tors. theta energy: -34.432 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: 3 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -515.705894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.705894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.705894 (E_RNA) where: Base-Base interactions energy: -344.053 where: short stacking energy: -160.936 Base-Backbone interact. energy: -1.820 local terms energy: -169.832437 where: bonds (distance) C4'-P energy: -36.654 bonds (distance) P-C4' energy: -31.159 flat angles C4'-P-C4' energy: -41.863 flat angles P-C4'-P energy: -24.025 tors. eta vs tors. theta energy: -36.131 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: 30 Temperature: 1.150000 Total energy: -419.523881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.523881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.523881 (E_RNA) where: Base-Base interactions energy: -258.589 where: short stacking energy: -133.410 Base-Backbone interact. energy: -0.737 local terms energy: -160.197899 where: bonds (distance) C4'-P energy: -35.265 bonds (distance) P-C4' energy: -30.349 flat angles C4'-P-C4' energy: -35.348 flat angles P-C4'-P energy: -20.002 tors. eta vs tors. theta energy: -39.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -387.162140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.162140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.162140 (E_RNA) where: Base-Base interactions energy: -240.912 where: short stacking energy: -124.884 Base-Backbone interact. energy: -0.409 local terms energy: -145.841987 where: bonds (distance) C4'-P energy: -38.374 bonds (distance) P-C4' energy: -28.790 flat angles C4'-P-C4' energy: -34.242 flat angles P-C4'-P energy: -10.252 tors. eta vs tors. theta energy: -34.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -253.899746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.899746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.899746 (E_RNA) where: Base-Base interactions energy: -126.340 where: short stacking energy: -73.107 Base-Backbone interact. energy: -1.677 local terms energy: -125.882187 where: bonds (distance) C4'-P energy: -30.082 bonds (distance) P-C4' energy: -36.317 flat angles C4'-P-C4' energy: -32.438 flat angles P-C4'-P energy: -19.781 tors. eta vs tors. theta energy: -7.263 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: 8 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -261.081007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.081007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.081007 (E_RNA) where: Base-Base interactions energy: -130.851 where: short stacking energy: -79.496 Base-Backbone interact. energy: -0.587 local terms energy: -129.642830 where: bonds (distance) C4'-P energy: -34.179 bonds (distance) P-C4' energy: -32.072 flat angles C4'-P-C4' energy: -32.980 flat angles P-C4'-P energy: -19.555 tors. eta vs tors. theta energy: -10.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -174.113173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.113173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.113173 (E_RNA) where: Base-Base interactions energy: -77.136 where: short stacking energy: -56.985 Base-Backbone interact. energy: -0.412 local terms energy: -96.565586 where: bonds (distance) C4'-P energy: -29.894 bonds (distance) P-C4' energy: -25.268 flat angles C4'-P-C4' energy: -28.846 flat angles P-C4'-P energy: -5.669 tors. eta vs tors. theta energy: -6.888 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: 6 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -612.488533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.488533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.488533 (E_RNA) where: Base-Base interactions energy: -415.391 where: short stacking energy: -172.821 Base-Backbone interact. energy: -0.964 local terms energy: -196.133441 where: bonds (distance) C4'-P energy: -36.781 bonds (distance) P-C4' energy: -38.451 flat angles C4'-P-C4' energy: -42.274 flat angles P-C4'-P energy: -25.667 tors. eta vs tors. theta energy: -52.960 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: 2, replica: 1 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -563.201385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.201385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.201385 (E_RNA) where: Base-Base interactions energy: -365.927 where: short stacking energy: -168.566 Base-Backbone interact. energy: -1.982 local terms energy: -195.292659 where: bonds (distance) C4'-P energy: -33.867 bonds (distance) P-C4' energy: -42.393 flat angles C4'-P-C4' energy: -45.076 flat angles P-C4'-P energy: -27.505 tors. eta vs tors. theta energy: -46.452 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: 4 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -575.128582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.128582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.128582 (E_RNA) where: Base-Base interactions energy: -390.681 where: short stacking energy: -155.465 Base-Backbone interact. energy: -0.288 local terms energy: -184.160417 where: bonds (distance) C4'-P energy: -33.814 bonds (distance) P-C4' energy: -28.365 flat angles C4'-P-C4' energy: -42.510 flat angles P-C4'-P energy: -29.394 tors. eta vs tors. theta energy: -50.077 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: 4, replica: 3 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -543.358941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.358941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.358941 (E_RNA) where: Base-Base interactions energy: -378.191 where: short stacking energy: -168.329 Base-Backbone interact. energy: -1.326 local terms energy: -163.841727 where: bonds (distance) C4'-P energy: -35.178 bonds (distance) P-C4' energy: -30.379 flat angles C4'-P-C4' energy: -41.309 flat angles P-C4'-P energy: -15.828 tors. eta vs tors. theta energy: -41.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -438.116881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.116881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.116881 (E_RNA) where: Base-Base interactions energy: -280.256 where: short stacking energy: -120.298 Base-Backbone interact. energy: -2.254 local terms energy: -155.606926 where: bonds (distance) C4'-P energy: -29.502 bonds (distance) P-C4' energy: -31.515 flat angles C4'-P-C4' energy: -37.979 flat angles P-C4'-P energy: -27.656 tors. eta vs tors. theta energy: -28.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -384.073859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.073859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.073859 (E_RNA) where: Base-Base interactions energy: -234.519 where: short stacking energy: -114.329 Base-Backbone interact. energy: -0.452 local terms energy: -149.102815 where: bonds (distance) C4'-P energy: -30.335 bonds (distance) P-C4' energy: -37.471 flat angles C4'-P-C4' energy: -33.667 flat angles P-C4'-P energy: -21.295 tors. eta vs tors. theta energy: -26.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -336.757912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.757912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.757912 (E_RNA) where: Base-Base interactions energy: -200.906 where: short stacking energy: -106.987 Base-Backbone interact. energy: -1.646 local terms energy: -134.206297 where: bonds (distance) C4'-P energy: -36.140 bonds (distance) P-C4' energy: -27.198 flat angles C4'-P-C4' energy: -34.275 flat angles P-C4'-P energy: -21.713 tors. eta vs tors. theta energy: -14.880 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: 5 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -275.832196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.832196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.832196 (E_RNA) where: Base-Base interactions energy: -153.067 where: short stacking energy: -80.596 Base-Backbone interact. energy: -1.437 local terms energy: -121.328107 where: bonds (distance) C4'-P energy: -31.721 bonds (distance) P-C4' energy: -33.886 flat angles C4'-P-C4' energy: -25.787 flat angles P-C4'-P energy: -21.091 tors. eta vs tors. theta energy: -8.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -241.802762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.802762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.802762 (E_RNA) where: Base-Base interactions energy: -121.095 where: short stacking energy: -64.332 Base-Backbone interact. energy: -0.893 local terms energy: -119.814967 where: bonds (distance) C4'-P energy: -34.373 bonds (distance) P-C4' energy: -38.229 flat angles C4'-P-C4' energy: -29.995 flat angles P-C4'-P energy: -13.524 tors. eta vs tors. theta energy: -3.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -200.700235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.700235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.700235 (E_RNA) where: Base-Base interactions energy: -105.218 where: short stacking energy: -63.632 Base-Backbone interact. energy: -0.098 local terms energy: -95.384810 where: bonds (distance) C4'-P energy: -26.634 bonds (distance) P-C4' energy: -32.657 flat angles C4'-P-C4' energy: -31.738 flat angles P-C4'-P energy: -13.425 tors. eta vs tors. theta energy: 9.069 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: 6 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -625.432802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.432802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.432802 (E_RNA) where: Base-Base interactions energy: -429.984 where: short stacking energy: -176.176 Base-Backbone interact. energy: -0.260 local terms energy: -195.189178 where: bonds (distance) C4'-P energy: -38.365 bonds (distance) P-C4' energy: -38.748 flat angles C4'-P-C4' energy: -40.562 flat angles P-C4'-P energy: -25.526 tors. eta vs tors. theta energy: -51.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -570.022701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.022701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.022701 (E_RNA) where: Base-Base interactions energy: -398.313 where: short stacking energy: -176.936 Base-Backbone interact. energy: -0.828 local terms energy: -170.881911 where: bonds (distance) C4'-P energy: -37.233 bonds (distance) P-C4' energy: -27.216 flat angles C4'-P-C4' energy: -38.953 flat angles P-C4'-P energy: -28.177 tors. eta vs tors. theta energy: -39.302 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: 3, replica: 4 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -568.589143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.589143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.589143 (E_RNA) where: Base-Base interactions energy: -379.383 where: short stacking energy: -167.050 Base-Backbone interact. energy: -2.009 local terms energy: -187.197593 where: bonds (distance) C4'-P energy: -39.233 bonds (distance) P-C4' energy: -33.906 flat angles C4'-P-C4' energy: -36.661 flat angles P-C4'-P energy: -28.090 tors. eta vs tors. theta energy: -49.307 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: 4, replica: 3 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -561.190651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.190651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.190651 (E_RNA) where: Base-Base interactions energy: -383.781 where: short stacking energy: -159.925 Base-Backbone interact. energy: -0.669 local terms energy: -176.740996 where: bonds (distance) C4'-P energy: -37.784 bonds (distance) P-C4' energy: -29.335 flat angles C4'-P-C4' energy: -34.858 flat angles P-C4'-P energy: -19.549 tors. eta vs tors. theta energy: -55.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -412.921033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.921033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.921033 (E_RNA) where: Base-Base interactions energy: -264.338 where: short stacking energy: -126.679 Base-Backbone interact. energy: 5.489 local terms energy: -154.072506 where: bonds (distance) C4'-P energy: -34.619 bonds (distance) P-C4' energy: -35.946 flat angles C4'-P-C4' energy: -33.513 flat angles P-C4'-P energy: -32.312 tors. eta vs tors. theta energy: -17.682 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: 6, replica: 2 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -422.445012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.445012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.445012 (E_RNA) where: Base-Base interactions energy: -271.021 where: short stacking energy: -120.205 Base-Backbone interact. energy: -0.436 local terms energy: -150.988135 where: bonds (distance) C4'-P energy: -38.739 bonds (distance) P-C4' energy: -31.040 flat angles C4'-P-C4' energy: -35.185 flat angles P-C4'-P energy: -14.553 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: 7, replica: 9 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -338.313091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.313091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.313091 (E_RNA) where: Base-Base interactions energy: -217.811 where: short stacking energy: -90.776 Base-Backbone interact. energy: -0.921 local terms energy: -119.581286 where: bonds (distance) C4'-P energy: -30.671 bonds (distance) P-C4' energy: -35.237 flat angles C4'-P-C4' energy: -24.153 flat angles P-C4'-P energy: -21.820 tors. eta vs tors. theta energy: -7.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -250.196043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.196043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.196043 (E_RNA) where: Base-Base interactions energy: -132.803 where: short stacking energy: -84.930 Base-Backbone interact. energy: -1.261 local terms energy: -116.132572 where: bonds (distance) C4'-P energy: -18.009 bonds (distance) P-C4' energy: -26.986 flat angles C4'-P-C4' energy: -32.291 flat angles P-C4'-P energy: -19.522 tors. eta vs tors. theta energy: -19.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -194.602063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.602063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.602063 (E_RNA) where: Base-Base interactions energy: -83.705 where: short stacking energy: -65.611 Base-Backbone interact. energy: 0.106 local terms energy: -111.003715 where: bonds (distance) C4'-P energy: -35.329 bonds (distance) P-C4' energy: -26.152 flat angles C4'-P-C4' energy: -24.493 flat angles P-C4'-P energy: -17.754 tors. eta vs tors. theta energy: -7.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -164.839364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.839364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.839364 (E_RNA) where: Base-Base interactions energy: -59.376 where: short stacking energy: -59.376 Base-Backbone interact. energy: -1.915 local terms energy: -103.548424 where: bonds (distance) C4'-P energy: -33.184 bonds (distance) P-C4' energy: -35.179 flat angles C4'-P-C4' energy: -22.595 flat angles P-C4'-P energy: -12.600 tors. eta vs tors. theta energy: 0.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -611.595441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.595441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.595441 (E_RNA) where: Base-Base interactions energy: -406.916 where: short stacking energy: -176.701 Base-Backbone interact. energy: -2.110 local terms energy: -202.570203 where: bonds (distance) C4'-P energy: -32.853 bonds (distance) P-C4' energy: -42.065 flat angles C4'-P-C4' energy: -44.480 flat angles P-C4'-P energy: -29.361 tors. eta vs tors. theta energy: -53.812 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: 4 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -586.803932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.803932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.803932 (E_RNA) where: Base-Base interactions energy: -402.717 where: short stacking energy: -166.341 Base-Backbone interact. energy: -0.607 local terms energy: -183.480123 where: bonds (distance) C4'-P energy: -32.639 bonds (distance) P-C4' energy: -43.666 flat angles C4'-P-C4' energy: -41.688 flat angles P-C4'-P energy: -21.655 tors. eta vs tors. theta energy: -43.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -574.603412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.603412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.603412 (E_RNA) where: Base-Base interactions energy: -384.806 where: short stacking energy: -171.739 Base-Backbone interact. energy: -1.165 local terms energy: -188.632415 where: bonds (distance) C4'-P energy: -34.160 bonds (distance) P-C4' energy: -39.412 flat angles C4'-P-C4' energy: -43.301 flat angles P-C4'-P energy: -24.876 tors. eta vs tors. theta energy: -46.883 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: 3 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -565.576547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.576547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.576547 (E_RNA) where: Base-Base interactions energy: -381.675 where: short stacking energy: -153.604 Base-Backbone interact. energy: -0.814 local terms energy: -183.086950 where: bonds (distance) C4'-P energy: -40.429 bonds (distance) P-C4' energy: -34.886 flat angles C4'-P-C4' energy: -37.334 flat angles P-C4'-P energy: -27.652 tors. eta vs tors. theta energy: -42.786 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: 5, replica: 10 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -435.052779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.052779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.052779 (E_RNA) where: Base-Base interactions energy: -260.594 where: short stacking energy: -127.427 Base-Backbone interact. energy: -0.389 local terms energy: -174.070021 where: bonds (distance) C4'-P energy: -37.078 bonds (distance) P-C4' energy: -37.248 flat angles C4'-P-C4' energy: -44.318 flat angles P-C4'-P energy: -22.838 tors. eta vs tors. theta energy: -32.588 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: 2 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -412.073373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.073373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.073373 (E_RNA) where: Base-Base interactions energy: -272.381 where: short stacking energy: -122.317 Base-Backbone interact. energy: -2.256 local terms energy: -137.435927 where: bonds (distance) C4'-P energy: -35.942 bonds (distance) P-C4' energy: -34.377 flat angles C4'-P-C4' energy: -27.033 flat angles P-C4'-P energy: -7.523 tors. eta vs tors. theta energy: -32.561 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: 7, replica: 9 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -333.597231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.597231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.597231 (E_RNA) where: Base-Base interactions energy: -200.180 where: short stacking energy: -94.609 Base-Backbone interact. energy: -0.253 local terms energy: -133.163401 where: bonds (distance) C4'-P energy: -34.985 bonds (distance) P-C4' energy: -35.500 flat angles C4'-P-C4' energy: -28.530 flat angles P-C4'-P energy: -15.800 tors. eta vs tors. theta energy: -18.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -201.643975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.643975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.643975 (E_RNA) where: Base-Base interactions energy: -66.909 where: short stacking energy: -59.412 Base-Backbone interact. energy: 1.347 local terms energy: -136.081322 where: bonds (distance) C4'-P energy: -34.484 bonds (distance) P-C4' energy: -37.911 flat angles C4'-P-C4' energy: -35.984 flat angles P-C4'-P energy: -23.320 tors. eta vs tors. theta energy: -4.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -212.353347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.353347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.353347 (E_RNA) where: Base-Base interactions energy: -99.183 where: short stacking energy: -67.432 Base-Backbone interact. energy: -0.544 local terms energy: -112.626544 where: bonds (distance) C4'-P energy: -27.158 bonds (distance) P-C4' energy: -37.411 flat angles C4'-P-C4' energy: -30.169 flat angles P-C4'-P energy: -21.343 tors. eta vs tors. theta energy: 3.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -163.634285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.634285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.634285 (E_RNA) where: Base-Base interactions energy: -51.327 where: short stacking energy: -51.327 Base-Backbone interact. energy: -0.446 local terms energy: -111.860721 where: bonds (distance) C4'-P energy: -37.021 bonds (distance) P-C4' energy: -27.876 flat angles C4'-P-C4' energy: -28.512 flat angles P-C4'-P energy: -16.257 tors. eta vs tors. theta energy: -2.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -623.597980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.597980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.597980 (E_RNA) where: Base-Base interactions energy: -424.013 where: short stacking energy: -182.860 Base-Backbone interact. energy: -1.624 local terms energy: -197.960473 where: bonds (distance) C4'-P energy: -39.526 bonds (distance) P-C4' energy: -37.637 flat angles C4'-P-C4' energy: -39.881 flat angles P-C4'-P energy: -28.657 tors. eta vs tors. theta energy: -52.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -585.435462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.435462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.435462 (E_RNA) where: Base-Base interactions energy: -397.443 where: short stacking energy: -170.774 Base-Backbone interact. energy: -1.571 local terms energy: -186.421022 where: bonds (distance) C4'-P energy: -41.510 bonds (distance) P-C4' energy: -33.290 flat angles C4'-P-C4' energy: -43.345 flat angles P-C4'-P energy: -22.607 tors. eta vs tors. theta energy: -45.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -579.006677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.006677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.006677 (E_RNA) where: Base-Base interactions energy: -391.933 where: short stacking energy: -161.732 Base-Backbone interact. energy: -0.739 local terms energy: -186.334740 where: bonds (distance) C4'-P energy: -37.063 bonds (distance) P-C4' energy: -38.723 flat angles C4'-P-C4' energy: -43.340 flat angles P-C4'-P energy: -22.856 tors. eta vs tors. theta energy: -44.353 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: 34 Temperature: 1.050000 Total energy: -558.597517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.597517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.597517 (E_RNA) where: Base-Base interactions energy: -368.076 where: short stacking energy: -172.176 Base-Backbone interact. energy: -0.498 local terms energy: -190.023035 where: bonds (distance) C4'-P energy: -37.255 bonds (distance) P-C4' energy: -40.795 flat angles C4'-P-C4' energy: -38.161 flat angles P-C4'-P energy: -24.924 tors. eta vs tors. theta energy: -48.888 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: 34 Temperature: 1.100000 Total energy: -437.913968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.913968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.913968 (E_RNA) where: Base-Base interactions energy: -278.551 where: short stacking energy: -132.491 Base-Backbone interact. energy: 0.365 local terms energy: -159.727153 where: bonds (distance) C4'-P energy: -25.686 bonds (distance) P-C4' energy: -37.368 flat angles C4'-P-C4' energy: -33.601 flat angles P-C4'-P energy: -28.808 tors. eta vs tors. theta energy: -34.265 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: 34 Temperature: 1.150000 Total energy: -396.124328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.124328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.124328 (E_RNA) where: Base-Base interactions energy: -245.942 where: short stacking energy: -100.749 Base-Backbone interact. energy: 0.394 local terms energy: -150.576653 where: bonds (distance) C4'-P energy: -29.248 bonds (distance) P-C4' energy: -36.959 flat angles C4'-P-C4' energy: -31.857 flat angles P-C4'-P energy: -30.099 tors. eta vs tors. theta energy: -22.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -330.874200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.874200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.874200 (E_RNA) where: Base-Base interactions energy: -195.898 where: short stacking energy: -93.416 Base-Backbone interact. energy: -1.092 local terms energy: -133.884754 where: bonds (distance) C4'-P energy: -26.238 bonds (distance) P-C4' energy: -40.822 flat angles C4'-P-C4' energy: -30.204 flat angles P-C4'-P energy: -16.675 tors. eta vs tors. theta energy: -19.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -191.035119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.035119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.035119 (E_RNA) where: Base-Base interactions energy: -79.177 where: short stacking energy: -42.819 Base-Backbone interact. energy: -1.068 local terms energy: -110.789836 where: bonds (distance) C4'-P energy: -31.288 bonds (distance) P-C4' energy: -32.967 flat angles C4'-P-C4' energy: -29.549 flat angles P-C4'-P energy: -18.597 tors. eta vs tors. theta energy: 1.611 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: 5 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -193.048940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.048940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.048940 (E_RNA) where: Base-Base interactions energy: -81.495 where: short stacking energy: -70.867 Base-Backbone interact. energy: -0.942 local terms energy: -110.612326 where: bonds (distance) C4'-P energy: -28.755 bonds (distance) P-C4' energy: -37.365 flat angles C4'-P-C4' energy: -26.963 flat angles P-C4'-P energy: -12.727 tors. eta vs tors. theta energy: -4.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -160.890701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.890701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.890701 (E_RNA) where: Base-Base interactions energy: -66.746 where: short stacking energy: -38.932 Base-Backbone interact. energy: 0.299 local terms energy: -94.444309 where: bonds (distance) C4'-P energy: -31.585 bonds (distance) P-C4' energy: -29.762 flat angles C4'-P-C4' energy: -18.263 flat angles P-C4'-P energy: -16.235 tors. eta vs tors. theta energy: 1.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -621.861661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.861661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.861661 (E_RNA) where: Base-Base interactions energy: -413.049 where: short stacking energy: -170.807 Base-Backbone interact. energy: -3.066 local terms energy: -205.746588 where: bonds (distance) C4'-P energy: -41.551 bonds (distance) P-C4' energy: -35.352 flat angles C4'-P-C4' energy: -43.106 flat angles P-C4'-P energy: -32.256 tors. eta vs tors. theta energy: -53.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -590.771619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.771619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.771619 (E_RNA) where: Base-Base interactions energy: -393.211 where: short stacking energy: -164.687 Base-Backbone interact. energy: -0.656 local terms energy: -196.904466 where: bonds (distance) C4'-P energy: -39.512 bonds (distance) P-C4' energy: -41.376 flat angles C4'-P-C4' energy: -43.671 flat angles P-C4'-P energy: -24.731 tors. eta vs tors. theta energy: -47.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -592.234999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.234999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.234999 (E_RNA) where: Base-Base interactions energy: -410.291 where: short stacking energy: -165.371 Base-Backbone interact. energy: 1.303 local terms energy: -183.247311 where: bonds (distance) C4'-P energy: -39.343 bonds (distance) P-C4' energy: -38.180 flat angles C4'-P-C4' energy: -38.117 flat angles P-C4'-P energy: -24.338 tors. eta vs tors. theta energy: -43.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -536.889398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.889398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.889398 (E_RNA) where: Base-Base interactions energy: -358.205 where: short stacking energy: -153.019 Base-Backbone interact. energy: -3.041 local terms energy: -175.643373 where: bonds (distance) C4'-P energy: -31.862 bonds (distance) P-C4' energy: -39.253 flat angles C4'-P-C4' energy: -37.708 flat angles P-C4'-P energy: -25.842 tors. eta vs tors. theta energy: -40.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -458.142284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.142284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.142284 (E_RNA) where: Base-Base interactions energy: -295.760 where: short stacking energy: -132.474 Base-Backbone interact. energy: -0.110 local terms energy: -162.271762 where: bonds (distance) C4'-P energy: -27.083 bonds (distance) P-C4' energy: -37.931 flat angles C4'-P-C4' energy: -37.557 flat angles P-C4'-P energy: -23.240 tors. eta vs tors. theta energy: -36.461 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: 2 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -408.243121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.243121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.243121 (E_RNA) where: Base-Base interactions energy: -256.709 where: short stacking energy: -129.124 Base-Backbone interact. energy: -1.367 local terms energy: -150.167348 where: bonds (distance) C4'-P energy: -23.164 bonds (distance) P-C4' energy: -30.099 flat angles C4'-P-C4' energy: -29.029 flat angles P-C4'-P energy: -30.478 tors. eta vs tors. theta energy: -37.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -316.351458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.351458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.351458 (E_RNA) where: Base-Base interactions energy: -196.840 where: short stacking energy: -91.923 Base-Backbone interact. energy: -0.896 local terms energy: -118.615659 where: bonds (distance) C4'-P energy: -28.243 bonds (distance) P-C4' energy: -34.806 flat angles C4'-P-C4' energy: -28.542 flat angles P-C4'-P energy: -14.708 tors. eta vs tors. theta energy: -12.316 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: 8, replica: 5 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -196.971643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.971643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.971643 (E_RNA) where: Base-Base interactions energy: -72.187 where: short stacking energy: -64.526 Base-Backbone interact. energy: -1.469 local terms energy: -123.314852 where: bonds (distance) C4'-P energy: -29.593 bonds (distance) P-C4' energy: -35.001 flat angles C4'-P-C4' energy: -33.089 flat angles P-C4'-P energy: -17.384 tors. eta vs tors. theta energy: -8.248 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: 9, replica: 7 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -169.920435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.920435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.920435 (E_RNA) where: Base-Base interactions energy: -76.372 where: short stacking energy: -68.043 Base-Backbone interact. energy: -0.925 local terms energy: -92.623538 where: bonds (distance) C4'-P energy: -27.868 bonds (distance) P-C4' energy: -32.856 flat angles C4'-P-C4' energy: -27.704 flat angles P-C4'-P energy: -8.530 tors. eta vs tors. theta energy: 4.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -216.561594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.561594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.561594 (E_RNA) where: Base-Base interactions energy: -92.352 where: short stacking energy: -55.083 Base-Backbone interact. energy: -0.709 local terms energy: -123.500428 where: bonds (distance) C4'-P energy: -35.999 bonds (distance) P-C4' energy: -31.260 flat angles C4'-P-C4' energy: -35.849 flat angles P-C4'-P energy: -21.458 tors. eta vs tors. theta energy: 1.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -610.976872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.976872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.976872 (E_RNA) where: Base-Base interactions energy: -413.262 where: short stacking energy: -174.178 Base-Backbone interact. energy: -1.038 local terms energy: -196.676823 where: bonds (distance) C4'-P energy: -37.938 bonds (distance) P-C4' energy: -40.836 flat angles C4'-P-C4' energy: -42.776 flat angles P-C4'-P energy: -26.183 tors. eta vs tors. theta energy: -48.944 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: 4 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -586.205344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.205344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.205344 (E_RNA) where: Base-Base interactions energy: -411.395 where: short stacking energy: -173.528 Base-Backbone interact. energy: -0.926 local terms energy: -173.884911 where: bonds (distance) C4'-P energy: -41.553 bonds (distance) P-C4' energy: -23.711 flat angles C4'-P-C4' energy: -42.323 flat angles P-C4'-P energy: -19.634 tors. eta vs tors. theta energy: -46.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -592.619362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.619362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.619362 (E_RNA) where: Base-Base interactions energy: -405.706 where: short stacking energy: -166.748 Base-Backbone interact. energy: -1.357 local terms energy: -185.556488 where: bonds (distance) C4'-P energy: -28.958 bonds (distance) P-C4' energy: -47.130 flat angles C4'-P-C4' energy: -37.232 flat angles P-C4'-P energy: -23.742 tors. eta vs tors. theta energy: -48.495 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: 1 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -562.758470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.758470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.758470 (E_RNA) where: Base-Base interactions energy: -387.052 where: short stacking energy: -168.380 Base-Backbone interact. energy: -2.106 local terms energy: -173.599899 where: bonds (distance) C4'-P energy: -37.268 bonds (distance) P-C4' energy: -31.274 flat angles C4'-P-C4' energy: -35.790 flat angles P-C4'-P energy: -22.382 tors. eta vs tors. theta energy: -46.886 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: 5, replica: 10 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -493.537406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.537406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.537406 (E_RNA) where: Base-Base interactions energy: -324.143 where: short stacking energy: -156.995 Base-Backbone interact. energy: -0.919 local terms energy: -168.474861 where: bonds (distance) C4'-P energy: -37.285 bonds (distance) P-C4' energy: -37.535 flat angles C4'-P-C4' energy: -31.124 flat angles P-C4'-P energy: -23.441 tors. eta vs tors. theta energy: -39.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -365.545387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.545387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.545387 (E_RNA) where: Base-Base interactions energy: -218.492 where: short stacking energy: -104.334 Base-Backbone interact. energy: -2.132 local terms energy: -144.921010 where: bonds (distance) C4'-P energy: -36.317 bonds (distance) P-C4' energy: -30.776 flat angles C4'-P-C4' energy: -36.946 flat angles P-C4'-P energy: -25.249 tors. eta vs tors. theta energy: -15.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -318.752316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.752316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.752316 (E_RNA) where: Base-Base interactions energy: -192.121 where: short stacking energy: -98.525 Base-Backbone interact. energy: -0.331 local terms energy: -126.301018 where: bonds (distance) C4'-P energy: -36.212 bonds (distance) P-C4' energy: -34.326 flat angles C4'-P-C4' energy: -24.253 flat angles P-C4'-P energy: -19.996 tors. eta vs tors. theta energy: -11.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -261.343948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.343948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.343948 (E_RNA) where: Base-Base interactions energy: -134.637 where: short stacking energy: -90.948 Base-Backbone interact. energy: -0.201 local terms energy: -126.506070 where: bonds (distance) C4'-P energy: -36.864 bonds (distance) P-C4' energy: -37.473 flat angles C4'-P-C4' energy: -24.568 flat angles P-C4'-P energy: -12.405 tors. eta vs tors. theta energy: -15.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -232.089334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.089334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.089334 (E_RNA) where: Base-Base interactions energy: -111.117 where: short stacking energy: -64.851 Base-Backbone interact. energy: -0.407 local terms energy: -120.566054 where: bonds (distance) C4'-P energy: -34.490 bonds (distance) P-C4' energy: -31.384 flat angles C4'-P-C4' energy: -27.258 flat angles P-C4'-P energy: -18.057 tors. eta vs tors. theta energy: -9.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -175.779134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.779134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.779134 (E_RNA) where: Base-Base interactions energy: -60.741 where: short stacking energy: -44.846 Base-Backbone interact. energy: -0.509 local terms energy: -114.529794 where: bonds (distance) C4'-P energy: -34.901 bonds (distance) P-C4' energy: -32.403 flat angles C4'-P-C4' energy: -24.441 flat angles P-C4'-P energy: -21.806 tors. eta vs tors. theta energy: -0.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -609.705800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.705800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.705800 (E_RNA) where: Base-Base interactions energy: -410.031 where: short stacking energy: -172.280 Base-Backbone interact. energy: -0.936 local terms energy: -198.738722 where: bonds (distance) C4'-P energy: -45.030 bonds (distance) P-C4' energy: -37.823 flat angles C4'-P-C4' energy: -42.514 flat angles P-C4'-P energy: -27.200 tors. eta vs tors. theta energy: -46.171 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: 3 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -622.644963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.644963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.644963 (E_RNA) where: Base-Base interactions energy: -424.235 where: short stacking energy: -177.610 Base-Backbone interact. energy: -1.941 local terms energy: -196.468808 where: bonds (distance) C4'-P energy: -38.414 bonds (distance) P-C4' energy: -37.432 flat angles C4'-P-C4' energy: -40.189 flat angles P-C4'-P energy: -26.085 tors. eta vs tors. theta energy: -54.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -574.761584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.761584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.761584 (E_RNA) where: Base-Base interactions energy: -383.333 where: short stacking energy: -167.267 Base-Backbone interact. energy: -0.107 local terms energy: -191.321334 where: bonds (distance) C4'-P energy: -34.329 bonds (distance) P-C4' energy: -40.052 flat angles C4'-P-C4' energy: -42.350 flat angles P-C4'-P energy: -24.520 tors. eta vs tors. theta energy: -50.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -517.347345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.347345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.347345 (E_RNA) where: Base-Base interactions energy: -337.697 where: short stacking energy: -148.346 Base-Backbone interact. energy: -0.412 local terms energy: -179.237844 where: bonds (distance) C4'-P energy: -33.719 bonds (distance) P-C4' energy: -41.412 flat angles C4'-P-C4' energy: -39.813 flat angles P-C4'-P energy: -26.368 tors. eta vs tors. theta energy: -37.926 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: 10 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -506.104812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.104812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.104812 (E_RNA) where: Base-Base interactions energy: -339.960 where: short stacking energy: -155.441 Base-Backbone interact. energy: 0.018 local terms energy: -166.162506 where: bonds (distance) C4'-P energy: -30.717 bonds (distance) P-C4' energy: -29.560 flat angles C4'-P-C4' energy: -37.456 flat angles P-C4'-P energy: -28.939 tors. eta vs tors. theta energy: -39.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -330.237047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.237047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.237047 (E_RNA) where: Base-Base interactions energy: -194.614 where: short stacking energy: -108.081 Base-Backbone interact. energy: 1.121 local terms energy: -136.744048 where: bonds (distance) C4'-P energy: -31.429 bonds (distance) P-C4' energy: -30.063 flat angles C4'-P-C4' energy: -30.510 flat angles P-C4'-P energy: -21.417 tors. eta vs tors. theta energy: -23.324 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: 7, replica: 9 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -338.233408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.233408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.233408 (E_RNA) where: Base-Base interactions energy: -209.080 where: short stacking energy: -94.306 Base-Backbone interact. energy: -1.296 local terms energy: -127.857430 where: bonds (distance) C4'-P energy: -28.824 bonds (distance) P-C4' energy: -29.022 flat angles C4'-P-C4' energy: -32.835 flat angles P-C4'-P energy: -19.325 tors. eta vs tors. theta energy: -17.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -269.660936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.660936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.660936 (E_RNA) where: Base-Base interactions energy: -132.619 where: short stacking energy: -79.419 Base-Backbone interact. energy: -0.502 local terms energy: -136.539053 where: bonds (distance) C4'-P energy: -32.480 bonds (distance) P-C4' energy: -34.704 flat angles C4'-P-C4' energy: -28.912 flat angles P-C4'-P energy: -29.486 tors. eta vs tors. theta energy: -10.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -218.601074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.601074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.601074 (E_RNA) where: Base-Base interactions energy: -97.315 where: short stacking energy: -59.064 Base-Backbone interact. energy: -1.559 local terms energy: -119.727308 where: bonds (distance) C4'-P energy: -41.607 bonds (distance) P-C4' energy: -31.218 flat angles C4'-P-C4' energy: -32.408 flat angles P-C4'-P energy: -21.424 tors. eta vs tors. theta energy: 6.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -180.008136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.008136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.008136 (E_RNA) where: Base-Base interactions energy: -53.430 where: short stacking energy: -53.430 Base-Backbone interact. energy: -0.246 local terms energy: -126.332705 where: bonds (distance) C4'-P energy: -31.731 bonds (distance) P-C4' energy: -34.099 flat angles C4'-P-C4' energy: -33.094 flat angles P-C4'-P energy: -26.742 tors. eta vs tors. theta energy: -0.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -647.823032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.823032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.823032 (E_RNA) where: Base-Base interactions energy: -448.579 where: short stacking energy: -193.077 Base-Backbone interact. energy: -0.624 local terms energy: -198.619828 where: bonds (distance) C4'-P energy: -35.912 bonds (distance) P-C4' energy: -37.996 flat angles C4'-P-C4' energy: -41.447 flat angles P-C4'-P energy: -28.709 tors. eta vs tors. theta energy: -54.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -600.709225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.709225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.709225 (E_RNA) where: Base-Base interactions energy: -413.805 where: short stacking energy: -178.486 Base-Backbone interact. energy: -0.597 local terms energy: -186.306715 where: bonds (distance) C4'-P energy: -33.238 bonds (distance) P-C4' energy: -38.848 flat angles C4'-P-C4' energy: -36.599 flat angles P-C4'-P energy: -28.276 tors. eta vs tors. theta energy: -49.346 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: 4 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -577.274233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.274233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.274233 (E_RNA) where: Base-Base interactions energy: -399.251 where: short stacking energy: -149.611 Base-Backbone interact. energy: -0.237 local terms energy: -177.786648 where: bonds (distance) C4'-P energy: -33.674 bonds (distance) P-C4' energy: -41.287 flat angles C4'-P-C4' energy: -40.399 flat angles P-C4'-P energy: -21.683 tors. eta vs tors. theta energy: -40.744 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: 1 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -563.793615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.793615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.793615 (E_RNA) where: Base-Base interactions energy: -381.011 where: short stacking energy: -163.044 Base-Backbone interact. energy: 0.037 local terms energy: -182.820042 where: bonds (distance) C4'-P energy: -33.243 bonds (distance) P-C4' energy: -34.193 flat angles C4'-P-C4' energy: -39.756 flat angles P-C4'-P energy: -30.950 tors. eta vs tors. theta energy: -44.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -539.638410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.638410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.638410 (E_RNA) where: Base-Base interactions energy: -358.132 where: short stacking energy: -170.075 Base-Backbone interact. energy: -0.045 local terms energy: -181.461108 where: bonds (distance) C4'-P energy: -33.116 bonds (distance) P-C4' energy: -34.338 flat angles C4'-P-C4' energy: -38.459 flat angles P-C4'-P energy: -27.114 tors. eta vs tors. theta energy: -48.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -351.753363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.753363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.753363 (E_RNA) where: Base-Base interactions energy: -215.988 where: short stacking energy: -126.026 Base-Backbone interact. energy: -0.637 local terms energy: -135.128020 where: bonds (distance) C4'-P energy: -34.033 bonds (distance) P-C4' energy: -30.291 flat angles C4'-P-C4' energy: -35.657 flat angles P-C4'-P energy: -10.544 tors. eta vs tors. theta energy: -24.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -334.535961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.535961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.535961 (E_RNA) where: Base-Base interactions energy: -194.418 where: short stacking energy: -101.406 Base-Backbone interact. energy: -0.666 local terms energy: -139.452209 where: bonds (distance) C4'-P energy: -34.862 bonds (distance) P-C4' energy: -29.286 flat angles C4'-P-C4' energy: -44.829 flat angles P-C4'-P energy: -16.262 tors. eta vs tors. theta energy: -14.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -271.702473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.702473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.702473 (E_RNA) where: Base-Base interactions energy: -139.108 where: short stacking energy: -61.210 Base-Backbone interact. energy: -0.991 local terms energy: -131.603399 where: bonds (distance) C4'-P energy: -32.536 bonds (distance) P-C4' energy: -32.796 flat angles C4'-P-C4' energy: -34.151 flat angles P-C4'-P energy: -24.222 tors. eta vs tors. theta energy: -7.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -176.939823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.939823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.939823 (E_RNA) where: Base-Base interactions energy: -67.546 where: short stacking energy: -60.875 Base-Backbone interact. energy: -0.235 local terms energy: -109.158865 where: bonds (distance) C4'-P energy: -31.986 bonds (distance) P-C4' energy: -38.018 flat angles C4'-P-C4' energy: -27.214 flat angles P-C4'-P energy: -17.530 tors. eta vs tors. theta energy: 5.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -172.698075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.698075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.698075 (E_RNA) where: Base-Base interactions energy: -72.043 where: short stacking energy: -58.182 Base-Backbone interact. energy: -0.671 local terms energy: -99.984543 where: bonds (distance) C4'-P energy: -22.981 bonds (distance) P-C4' energy: -38.561 flat angles C4'-P-C4' energy: -30.736 flat angles P-C4'-P energy: -12.844 tors. eta vs tors. theta energy: 5.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -638.782233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.782233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.782233 (E_RNA) where: Base-Base interactions energy: -441.958 where: short stacking energy: -178.402 Base-Backbone interact. energy: -1.374 local terms energy: -195.450293 where: bonds (distance) C4'-P energy: -32.786 bonds (distance) P-C4' energy: -37.700 flat angles C4'-P-C4' energy: -41.997 flat angles P-C4'-P energy: -29.635 tors. eta vs tors. theta energy: -53.333 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: 6 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -602.655663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.655663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.655663 (E_RNA) where: Base-Base interactions energy: -399.558 where: short stacking energy: -174.576 Base-Backbone interact. energy: -0.774 local terms energy: -202.323105 where: bonds (distance) C4'-P energy: -36.359 bonds (distance) P-C4' energy: -42.329 flat angles C4'-P-C4' energy: -41.409 flat angles P-C4'-P energy: -29.511 tors. eta vs tors. theta energy: -52.715 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: 4 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -574.187970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.187970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.187970 (E_RNA) where: Base-Base interactions energy: -402.804 where: short stacking energy: -160.841 Base-Backbone interact. energy: -0.236 local terms energy: -171.148119 where: bonds (distance) C4'-P energy: -24.179 bonds (distance) P-C4' energy: -39.132 flat angles C4'-P-C4' energy: -32.349 flat angles P-C4'-P energy: -26.213 tors. eta vs tors. theta energy: -49.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -567.539820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.539820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.539820 (E_RNA) where: Base-Base interactions energy: -382.880 where: short stacking energy: -179.195 Base-Backbone interact. energy: 0.127 local terms energy: -184.786159 where: bonds (distance) C4'-P energy: -34.483 bonds (distance) P-C4' energy: -35.922 flat angles C4'-P-C4' energy: -36.945 flat angles P-C4'-P energy: -25.776 tors. eta vs tors. theta energy: -51.660 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: 5, replica: 10 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -535.591776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.591776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.591776 (E_RNA) where: Base-Base interactions energy: -361.759 where: short stacking energy: -155.232 Base-Backbone interact. energy: -0.482 local terms energy: -173.350345 where: bonds (distance) C4'-P energy: -35.301 bonds (distance) P-C4' energy: -33.000 flat angles C4'-P-C4' energy: -40.756 flat angles P-C4'-P energy: -20.979 tors. eta vs tors. theta energy: -43.314 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: 9 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -355.167923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.167923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.167923 (E_RNA) where: Base-Base interactions energy: -200.483 where: short stacking energy: -98.731 Base-Backbone interact. energy: -1.275 local terms energy: -153.409609 where: bonds (distance) C4'-P energy: -28.709 bonds (distance) P-C4' energy: -36.023 flat angles C4'-P-C4' energy: -36.132 flat angles P-C4'-P energy: -32.370 tors. eta vs tors. theta energy: -20.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -383.190962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.190962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.190962 (E_RNA) where: Base-Base interactions energy: -221.830 where: short stacking energy: -117.526 Base-Backbone interact. energy: -0.376 local terms energy: -160.984929 where: bonds (distance) C4'-P energy: -34.164 bonds (distance) P-C4' energy: -33.772 flat angles C4'-P-C4' energy: -32.534 flat angles P-C4'-P energy: -22.233 tors. eta vs tors. theta energy: -38.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -250.819296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.819296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.819296 (E_RNA) where: Base-Base interactions energy: -143.472 where: short stacking energy: -84.467 Base-Backbone interact. energy: -0.706 local terms energy: -106.641504 where: bonds (distance) C4'-P energy: -36.529 bonds (distance) P-C4' energy: -31.410 flat angles C4'-P-C4' energy: -22.970 flat angles P-C4'-P energy: -15.773 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: 9, replica: 7 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -184.590187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.590187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.590187 (E_RNA) where: Base-Base interactions energy: -65.171 where: short stacking energy: -62.398 Base-Backbone interact. energy: 1.298 local terms energy: -120.716988 where: bonds (distance) C4'-P energy: -23.364 bonds (distance) P-C4' energy: -37.054 flat angles C4'-P-C4' energy: -19.974 flat angles P-C4'-P energy: -30.882 tors. eta vs tors. theta energy: -9.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -181.559644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.559644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.559644 (E_RNA) where: Base-Base interactions energy: -68.780 where: short stacking energy: -48.750 Base-Backbone interact. energy: 0.169 local terms energy: -112.948633 where: bonds (distance) C4'-P energy: -38.958 bonds (distance) P-C4' energy: -34.236 flat angles C4'-P-C4' energy: -22.811 flat angles P-C4'-P energy: -15.049 tors. eta vs tors. theta energy: -1.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -669.978403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.978403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.978403 (E_RNA) where: Base-Base interactions energy: -456.446 where: short stacking energy: -202.305 Base-Backbone interact. energy: -1.322 local terms energy: -212.210870 where: bonds (distance) C4'-P energy: -38.575 bonds (distance) P-C4' energy: -41.224 flat angles C4'-P-C4' energy: -46.702 flat angles P-C4'-P energy: -30.020 tors. eta vs tors. theta energy: -55.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -609.561286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.561286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.561286 (E_RNA) where: Base-Base interactions energy: -408.344 where: short stacking energy: -178.875 Base-Backbone interact. energy: -3.356 local terms energy: -197.861901 where: bonds (distance) C4'-P energy: -36.842 bonds (distance) P-C4' energy: -38.740 flat angles C4'-P-C4' energy: -39.115 flat angles P-C4'-P energy: -27.968 tors. eta vs tors. theta energy: -55.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -577.292972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.292972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.292972 (E_RNA) where: Base-Base interactions energy: -389.292 where: short stacking energy: -178.834 Base-Backbone interact. energy: -1.669 local terms energy: -186.331417 where: bonds (distance) C4'-P energy: -34.333 bonds (distance) P-C4' energy: -33.211 flat angles C4'-P-C4' energy: -38.040 flat angles P-C4'-P energy: -25.789 tors. eta vs tors. theta energy: -54.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -557.745496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.745496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.745496 (E_RNA) where: Base-Base interactions energy: -378.415 where: short stacking energy: -152.722 Base-Backbone interact. energy: -1.741 local terms energy: -177.589940 where: bonds (distance) C4'-P energy: -36.313 bonds (distance) P-C4' energy: -36.368 flat angles C4'-P-C4' energy: -37.786 flat angles P-C4'-P energy: -27.642 tors. eta vs tors. theta energy: -39.482 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: 40 Temperature: 1.100000 Total energy: -536.401600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.401600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.401600 (E_RNA) where: Base-Base interactions energy: -370.806 where: short stacking energy: -158.617 Base-Backbone interact. energy: -0.632 local terms energy: -164.963818 where: bonds (distance) C4'-P energy: -32.859 bonds (distance) P-C4' energy: -26.910 flat angles C4'-P-C4' energy: -38.211 flat angles P-C4'-P energy: -23.293 tors. eta vs tors. theta energy: -43.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -351.108425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.108425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.108425 (E_RNA) where: Base-Base interactions energy: -200.688 where: short stacking energy: -101.481 Base-Backbone interact. energy: -1.351 local terms energy: -149.069383 where: bonds (distance) C4'-P energy: -30.104 bonds (distance) P-C4' energy: -42.496 flat angles C4'-P-C4' energy: -31.821 flat angles P-C4'-P energy: -27.491 tors. eta vs tors. theta energy: -17.157 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: 7, replica: 2 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -361.231310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.231310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.231310 (E_RNA) where: Base-Base interactions energy: -214.820 where: short stacking energy: -116.395 Base-Backbone interact. energy: 2.925 local terms energy: -149.335876 where: bonds (distance) C4'-P energy: -33.071 bonds (distance) P-C4' energy: -39.231 flat angles C4'-P-C4' energy: -24.627 flat angles P-C4'-P energy: -23.978 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: 8, replica: 5 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -266.506657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.506657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.506657 (E_RNA) where: Base-Base interactions energy: -145.346 where: short stacking energy: -79.169 Base-Backbone interact. energy: -1.055 local terms energy: -120.105149 where: bonds (distance) C4'-P energy: -27.373 bonds (distance) P-C4' energy: -40.616 flat angles C4'-P-C4' energy: -31.444 flat angles P-C4'-P energy: -10.680 tors. eta vs tors. theta energy: -9.993 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: 9, replica: 8 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -181.760300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.760300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.760300 (E_RNA) where: Base-Base interactions energy: -81.701 where: short stacking energy: -66.399 Base-Backbone interact. energy: 1.038 local terms energy: -101.097548 where: bonds (distance) C4'-P energy: -27.186 bonds (distance) P-C4' energy: -38.530 flat angles C4'-P-C4' energy: -18.685 flat angles P-C4'-P energy: -11.222 tors. eta vs tors. theta energy: -5.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -173.375779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.375779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.375779 (E_RNA) where: Base-Base interactions energy: -61.616 where: short stacking energy: -54.199 Base-Backbone interact. energy: -0.404 local terms energy: -111.355665 where: bonds (distance) C4'-P energy: -30.104 bonds (distance) P-C4' energy: -28.787 flat angles C4'-P-C4' energy: -34.097 flat angles P-C4'-P energy: -17.328 tors. eta vs tors. theta energy: -1.040 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: 3 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -651.600895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.600895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.600895 (E_RNA) where: Base-Base interactions energy: -444.445 where: short stacking energy: -189.186 Base-Backbone interact. energy: -0.832 local terms energy: -206.324322 where: bonds (distance) C4'-P energy: -39.984 bonds (distance) P-C4' energy: -41.431 flat angles C4'-P-C4' energy: -40.486 flat angles P-C4'-P energy: -26.395 tors. eta vs tors. theta energy: -58.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -604.546762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.546762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.546762 (E_RNA) where: Base-Base interactions energy: -403.353 where: short stacking energy: -174.210 Base-Backbone interact. energy: 0.946 local terms energy: -202.139714 where: bonds (distance) C4'-P energy: -38.120 bonds (distance) P-C4' energy: -41.269 flat angles C4'-P-C4' energy: -44.223 flat angles P-C4'-P energy: -26.826 tors. eta vs tors. theta energy: -51.702 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: 1 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -584.444511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.444511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.444511 (E_RNA) where: Base-Base interactions energy: -410.418 where: short stacking energy: -178.127 Base-Backbone interact. energy: 0.879 local terms energy: -174.905477 where: bonds (distance) C4'-P energy: -28.660 bonds (distance) P-C4' energy: -39.454 flat angles C4'-P-C4' energy: -29.769 flat angles P-C4'-P energy: -29.398 tors. eta vs tors. theta energy: -47.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -554.508951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.508951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.508951 (E_RNA) where: Base-Base interactions energy: -381.683 where: short stacking energy: -157.467 Base-Backbone interact. energy: -0.637 local terms energy: -172.189103 where: bonds (distance) C4'-P energy: -32.102 bonds (distance) P-C4' energy: -32.965 flat angles C4'-P-C4' energy: -38.677 flat angles P-C4'-P energy: -19.967 tors. eta vs tors. theta energy: -48.478 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: 10 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -529.668978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.668978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.668978 (E_RNA) where: Base-Base interactions energy: -364.443 where: short stacking energy: -161.900 Base-Backbone interact. energy: -0.153 local terms energy: -165.073629 where: bonds (distance) C4'-P energy: -21.379 bonds (distance) P-C4' energy: -33.678 flat angles C4'-P-C4' energy: -32.198 flat angles P-C4'-P energy: -31.194 tors. eta vs tors. theta energy: -46.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -348.098239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.098239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.098239 (E_RNA) where: Base-Base interactions energy: -206.706 where: short stacking energy: -100.896 Base-Backbone interact. energy: -0.322 local terms energy: -141.070832 where: bonds (distance) C4'-P energy: -30.567 bonds (distance) P-C4' energy: -33.659 flat angles C4'-P-C4' energy: -31.803 flat angles P-C4'-P energy: -25.523 tors. eta vs tors. theta energy: -19.519 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: 2 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -291.837965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.837965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.837965 (E_RNA) where: Base-Base interactions energy: -154.516 where: short stacking energy: -78.198 Base-Backbone interact. energy: -0.711 local terms energy: -136.611597 where: bonds (distance) C4'-P energy: -36.342 bonds (distance) P-C4' energy: -36.191 flat angles C4'-P-C4' energy: -39.005 flat angles P-C4'-P energy: -17.682 tors. eta vs tors. theta energy: -7.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -271.107387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.107387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.107387 (E_RNA) where: Base-Base interactions energy: -137.429 where: short stacking energy: -72.430 Base-Backbone interact. energy: -1.073 local terms energy: -132.606044 where: bonds (distance) C4'-P energy: -35.433 bonds (distance) P-C4' energy: -34.092 flat angles C4'-P-C4' energy: -31.268 flat angles P-C4'-P energy: -26.716 tors. eta vs tors. theta energy: -5.097 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: 8 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -209.548966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.548966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.548966 (E_RNA) where: Base-Base interactions energy: -75.268 where: short stacking energy: -55.697 Base-Backbone interact. energy: -3.495 local terms energy: -130.785871 where: bonds (distance) C4'-P energy: -30.964 bonds (distance) P-C4' energy: -30.126 flat angles C4'-P-C4' energy: -36.247 flat angles P-C4'-P energy: -25.788 tors. eta vs tors. theta energy: -7.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -171.817276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.817276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.817276 (E_RNA) where: Base-Base interactions energy: -71.954 where: short stacking energy: -45.156 Base-Backbone interact. energy: 0.466 local terms energy: -100.328837 where: bonds (distance) C4'-P energy: -30.145 bonds (distance) P-C4' energy: -29.661 flat angles C4'-P-C4' energy: -21.967 flat angles P-C4'-P energy: -14.055 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: 1, replica: 3 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -666.509811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.509811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.509811 (E_RNA) where: Base-Base interactions energy: -450.798 where: short stacking energy: -188.526 Base-Backbone interact. energy: -1.899 local terms energy: -213.812833 where: bonds (distance) C4'-P energy: -38.405 bonds (distance) P-C4' energy: -37.413 flat angles C4'-P-C4' energy: -43.476 flat angles P-C4'-P energy: -31.282 tors. eta vs tors. theta energy: -63.236 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: 2, replica: 6 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -587.550318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.550318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.550318 (E_RNA) where: Base-Base interactions energy: -395.676 where: short stacking energy: -172.755 Base-Backbone interact. energy: -1.463 local terms energy: -190.411541 where: bonds (distance) C4'-P energy: -38.539 bonds (distance) P-C4' energy: -32.255 flat angles C4'-P-C4' energy: -39.560 flat angles P-C4'-P energy: -31.685 tors. eta vs tors. theta energy: -48.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -585.353445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.353445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.353445 (E_RNA) where: Base-Base interactions energy: -408.559 where: short stacking energy: -170.502 Base-Backbone interact. energy: -0.027 local terms energy: -176.767120 where: bonds (distance) C4'-P energy: -35.272 bonds (distance) P-C4' energy: -35.396 flat angles C4'-P-C4' energy: -37.994 flat angles P-C4'-P energy: -23.243 tors. eta vs tors. theta energy: -44.862 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: 4 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -555.827924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.827924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.827924 (E_RNA) where: Base-Base interactions energy: -383.450 where: short stacking energy: -160.287 Base-Backbone interact. energy: -1.015 local terms energy: -171.363202 where: bonds (distance) C4'-P energy: -35.556 bonds (distance) P-C4' energy: -38.193 flat angles C4'-P-C4' energy: -27.831 flat angles P-C4'-P energy: -28.747 tors. eta vs tors. theta energy: -41.036 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: 10 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -543.602547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.602547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.602547 (E_RNA) where: Base-Base interactions energy: -355.769 where: short stacking energy: -159.466 Base-Backbone interact. energy: 3.079 local terms energy: -190.912987 where: bonds (distance) C4'-P energy: -44.818 bonds (distance) P-C4' energy: -34.984 flat angles C4'-P-C4' energy: -32.883 flat angles P-C4'-P energy: -28.374 tors. eta vs tors. theta energy: -49.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -349.358039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.358039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.358039 (E_RNA) where: Base-Base interactions energy: -207.585 where: short stacking energy: -92.265 Base-Backbone interact. energy: -2.138 local terms energy: -139.635157 where: bonds (distance) C4'-P energy: -39.267 bonds (distance) P-C4' energy: -35.723 flat angles C4'-P-C4' energy: -23.626 flat angles P-C4'-P energy: -25.047 tors. eta vs tors. theta energy: -15.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -288.842158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.842158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.842158 (E_RNA) where: Base-Base interactions energy: -153.216 where: short stacking energy: -80.428 Base-Backbone interact. energy: 1.081 local terms energy: -136.706737 where: bonds (distance) C4'-P energy: -36.433 bonds (distance) P-C4' energy: -40.389 flat angles C4'-P-C4' energy: -21.558 flat angles P-C4'-P energy: -25.583 tors. eta vs tors. theta energy: -12.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -219.301844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.301844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.301844 (E_RNA) where: Base-Base interactions energy: -98.489 where: short stacking energy: -61.341 Base-Backbone interact. energy: -0.490 local terms energy: -120.322274 where: bonds (distance) C4'-P energy: -38.793 bonds (distance) P-C4' energy: -28.523 flat angles C4'-P-C4' energy: -31.921 flat angles P-C4'-P energy: -13.887 tors. eta vs tors. theta energy: -7.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -227.069753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.069753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.069753 (E_RNA) where: Base-Base interactions energy: -127.324 where: short stacking energy: -65.246 Base-Backbone interact. energy: 1.258 local terms energy: -101.004549 where: bonds (distance) C4'-P energy: -26.209 bonds (distance) P-C4' energy: -38.878 flat angles C4'-P-C4' energy: -33.087 flat angles P-C4'-P energy: -7.651 tors. eta vs tors. theta energy: 4.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -199.940859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.940859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.940859 (E_RNA) where: Base-Base interactions energy: -105.201 where: short stacking energy: -46.425 Base-Backbone interact. energy: -1.482 local terms energy: -93.258611 where: bonds (distance) C4'-P energy: -26.595 bonds (distance) P-C4' energy: -39.556 flat angles C4'-P-C4' energy: -21.454 flat angles P-C4'-P energy: -10.281 tors. eta vs tors. theta energy: 4.629 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: 1, replica: 3 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -655.513662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.513662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.513662 (E_RNA) where: Base-Base interactions energy: -437.999 where: short stacking energy: -190.394 Base-Backbone interact. energy: -1.945 local terms energy: -215.569188 where: bonds (distance) C4'-P energy: -33.594 bonds (distance) P-C4' energy: -43.682 flat angles C4'-P-C4' energy: -46.462 flat angles P-C4'-P energy: -32.129 tors. eta vs tors. theta energy: -59.702 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: 2, replica: 1 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -598.570580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.570580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.570580 (E_RNA) where: Base-Base interactions energy: -404.666 where: short stacking energy: -179.346 Base-Backbone interact. energy: -0.036 local terms energy: -193.868826 where: bonds (distance) C4'-P energy: -34.575 bonds (distance) P-C4' energy: -40.581 flat angles C4'-P-C4' energy: -40.595 flat angles P-C4'-P energy: -25.646 tors. eta vs tors. theta energy: -52.471 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: 6 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -573.443746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.443746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.443746 (E_RNA) where: Base-Base interactions energy: -392.037 where: short stacking energy: -169.942 Base-Backbone interact. energy: -1.632 local terms energy: -179.774788 where: bonds (distance) C4'-P energy: -41.783 bonds (distance) P-C4' energy: -32.044 flat angles C4'-P-C4' energy: -36.688 flat angles P-C4'-P energy: -21.637 tors. eta vs tors. theta energy: -47.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -549.462930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.462930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.462930 (E_RNA) where: Base-Base interactions energy: -385.422 where: short stacking energy: -165.123 Base-Backbone interact. energy: -0.644 local terms energy: -163.397463 where: bonds (distance) C4'-P energy: -33.043 bonds (distance) P-C4' energy: -33.932 flat angles C4'-P-C4' energy: -33.773 flat angles P-C4'-P energy: -23.326 tors. eta vs tors. theta energy: -39.322 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: 43 Temperature: 1.100000 Total energy: -541.719522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.719522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.719522 (E_RNA) where: Base-Base interactions energy: -357.726 where: short stacking energy: -171.537 Base-Backbone interact. energy: -0.047 local terms energy: -183.946610 where: bonds (distance) C4'-P energy: -38.746 bonds (distance) P-C4' energy: -31.605 flat angles C4'-P-C4' energy: -41.378 flat angles P-C4'-P energy: -26.438 tors. eta vs tors. theta energy: -45.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -335.869786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.869786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.869786 (E_RNA) where: Base-Base interactions energy: -200.213 where: short stacking energy: -105.050 Base-Backbone interact. energy: 1.416 local terms energy: -137.071948 where: bonds (distance) C4'-P energy: -36.827 bonds (distance) P-C4' energy: -38.376 flat angles C4'-P-C4' energy: -23.208 flat angles P-C4'-P energy: -18.236 tors. eta vs tors. theta energy: -20.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -290.215529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.215529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.215529 (E_RNA) where: Base-Base interactions energy: -166.512 where: short stacking energy: -87.646 Base-Backbone interact. energy: 1.827 local terms energy: -125.530777 where: bonds (distance) C4'-P energy: -34.976 bonds (distance) P-C4' energy: -36.075 flat angles C4'-P-C4' energy: -29.716 flat angles P-C4'-P energy: -8.963 tors. eta vs tors. theta energy: -15.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -230.048048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.048048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.048048 (E_RNA) where: Base-Base interactions energy: -109.664 where: short stacking energy: -78.335 Base-Backbone interact. energy: 0.613 local terms energy: -120.996968 where: bonds (distance) C4'-P energy: -33.756 bonds (distance) P-C4' energy: -32.161 flat angles C4'-P-C4' energy: -29.121 flat angles P-C4'-P energy: -17.499 tors. eta vs tors. theta energy: -8.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -218.786527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.786527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.786527 (E_RNA) where: Base-Base interactions energy: -99.688 where: short stacking energy: -61.840 Base-Backbone interact. energy: -0.562 local terms energy: -118.536030 where: bonds (distance) C4'-P energy: -37.256 bonds (distance) P-C4' energy: -32.950 flat angles C4'-P-C4' energy: -32.088 flat angles P-C4'-P energy: -16.629 tors. eta vs tors. theta energy: 0.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -183.358366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.358366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.358366 (E_RNA) where: Base-Base interactions energy: -65.855 where: short stacking energy: -55.130 Base-Backbone interact. energy: 2.828 local terms energy: -120.331200 where: bonds (distance) C4'-P energy: -30.234 bonds (distance) P-C4' energy: -42.074 flat angles C4'-P-C4' energy: -28.676 flat angles P-C4'-P energy: -15.873 tors. eta vs tors. theta energy: -3.474 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: 3 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -649.475015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.475015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.475015 (E_RNA) where: Base-Base interactions energy: -435.438 where: short stacking energy: -182.418 Base-Backbone interact. energy: 0.355 local terms energy: -214.392893 where: bonds (distance) C4'-P energy: -38.409 bonds (distance) P-C4' energy: -39.928 flat angles C4'-P-C4' energy: -44.701 flat angles P-C4'-P energy: -31.468 tors. eta vs tors. theta energy: -59.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -574.411205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.411205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.411205 (E_RNA) where: Base-Base interactions energy: -381.636 where: short stacking energy: -160.541 Base-Backbone interact. energy: -1.476 local terms energy: -191.299245 where: bonds (distance) C4'-P energy: -36.364 bonds (distance) P-C4' energy: -38.348 flat angles C4'-P-C4' energy: -41.140 flat angles P-C4'-P energy: -30.976 tors. eta vs tors. theta energy: -44.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -580.924820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.924820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.924820 (E_RNA) where: Base-Base interactions energy: -395.201 where: short stacking energy: -167.472 Base-Backbone interact. energy: -0.841 local terms energy: -184.882755 where: bonds (distance) C4'-P energy: -32.768 bonds (distance) P-C4' energy: -39.251 flat angles C4'-P-C4' energy: -34.986 flat angles P-C4'-P energy: -31.920 tors. eta vs tors. theta energy: -45.958 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: 4, replica: 6 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -564.668112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.668112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.668112 (E_RNA) where: Base-Base interactions energy: -385.654 where: short stacking energy: -165.937 Base-Backbone interact. energy: -2.022 local terms energy: -176.992784 where: bonds (distance) C4'-P energy: -27.278 bonds (distance) P-C4' energy: -39.175 flat angles C4'-P-C4' energy: -38.005 flat angles P-C4'-P energy: -18.527 tors. eta vs tors. theta energy: -54.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -546.076378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.076378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.076378 (E_RNA) where: Base-Base interactions energy: -360.340 where: short stacking energy: -157.930 Base-Backbone interact. energy: -0.067 local terms energy: -185.669095 where: bonds (distance) C4'-P energy: -35.566 bonds (distance) P-C4' energy: -41.466 flat angles C4'-P-C4' energy: -38.175 flat angles P-C4'-P energy: -20.823 tors. eta vs tors. theta energy: -49.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -356.850861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.850861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.850861 (E_RNA) where: Base-Base interactions energy: -208.301 where: short stacking energy: -117.059 Base-Backbone interact. energy: 3.966 local terms energy: -152.515470 where: bonds (distance) C4'-P energy: -39.149 bonds (distance) P-C4' energy: -35.432 flat angles C4'-P-C4' energy: -28.287 flat angles P-C4'-P energy: -24.829 tors. eta vs tors. theta energy: -24.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -323.100647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.100647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.100647 (E_RNA) where: Base-Base interactions energy: -187.898 where: short stacking energy: -79.515 Base-Backbone interact. energy: 3.589 local terms energy: -138.792379 where: bonds (distance) C4'-P energy: -30.941 bonds (distance) P-C4' energy: -39.571 flat angles C4'-P-C4' energy: -34.847 flat angles P-C4'-P energy: -14.064 tors. eta vs tors. theta energy: -19.369 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: 8 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -233.612825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.612825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.612825 (E_RNA) where: Base-Base interactions energy: -121.890 where: short stacking energy: -57.715 Base-Backbone interact. energy: 1.561 local terms energy: -113.283860 where: bonds (distance) C4'-P energy: -33.012 bonds (distance) P-C4' energy: -33.799 flat angles C4'-P-C4' energy: -32.596 flat angles P-C4'-P energy: -12.619 tors. eta vs tors. theta energy: -1.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -174.007684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.007684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.007684 (E_RNA) where: Base-Base interactions energy: -68.229 where: short stacking energy: -51.267 Base-Backbone interact. energy: 0.004 local terms energy: -105.782208 where: bonds (distance) C4'-P energy: -22.762 bonds (distance) P-C4' energy: -30.797 flat angles C4'-P-C4' energy: -32.565 flat angles P-C4'-P energy: -16.680 tors. eta vs tors. theta energy: -2.978 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: 7 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -176.939892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.939892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.939892 (E_RNA) where: Base-Base interactions energy: -69.817 where: short stacking energy: -37.053 Base-Backbone interact. energy: -1.635 local terms energy: -105.487657 where: bonds (distance) C4'-P energy: -32.098 bonds (distance) P-C4' energy: -31.727 flat angles C4'-P-C4' energy: -27.269 flat angles P-C4'-P energy: -20.381 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: 1, replica: 3 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -669.299679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.299679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.299679 (E_RNA) where: Base-Base interactions energy: -461.651 where: short stacking energy: -184.107 Base-Backbone interact. energy: -0.742 local terms energy: -206.906851 where: bonds (distance) C4'-P energy: -31.905 bonds (distance) P-C4' energy: -39.847 flat angles C4'-P-C4' energy: -47.656 flat angles P-C4'-P energy: -28.601 tors. eta vs tors. theta energy: -58.897 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: 4 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -592.644508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.644508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.644508 (E_RNA) where: Base-Base interactions energy: -402.347 where: short stacking energy: -180.901 Base-Backbone interact. energy: -1.944 local terms energy: -188.353954 where: bonds (distance) C4'-P energy: -30.587 bonds (distance) P-C4' energy: -38.472 flat angles C4'-P-C4' energy: -35.663 flat angles P-C4'-P energy: -28.401 tors. eta vs tors. theta energy: -55.232 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: 3, replica: 1 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -572.374180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.374180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.374180 (E_RNA) where: Base-Base interactions energy: -398.625 where: short stacking energy: -168.330 Base-Backbone interact. energy: -0.988 local terms energy: -172.762140 where: bonds (distance) C4'-P energy: -22.916 bonds (distance) P-C4' energy: -39.168 flat angles C4'-P-C4' energy: -32.731 flat angles P-C4'-P energy: -29.910 tors. eta vs tors. theta energy: -48.038 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: 6 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -554.214424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.214424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.214424 (E_RNA) where: Base-Base interactions energy: -373.944 where: short stacking energy: -165.796 Base-Backbone interact. energy: -0.685 local terms energy: -179.585272 where: bonds (distance) C4'-P energy: -34.589 bonds (distance) P-C4' energy: -39.939 flat angles C4'-P-C4' energy: -40.981 flat angles P-C4'-P energy: -22.408 tors. eta vs tors. theta energy: -41.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -547.889827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.889827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.889827 (E_RNA) where: Base-Base interactions energy: -366.231 where: short stacking energy: -164.567 Base-Backbone interact. energy: -1.690 local terms energy: -179.968622 where: bonds (distance) C4'-P energy: -36.987 bonds (distance) P-C4' energy: -40.729 flat angles C4'-P-C4' energy: -32.989 flat angles P-C4'-P energy: -19.476 tors. eta vs tors. theta energy: -49.788 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: 2 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -360.992223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.992223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.992223 (E_RNA) where: Base-Base interactions energy: -233.272 where: short stacking energy: -100.463 Base-Backbone interact. energy: 0.344 local terms energy: -128.064532 where: bonds (distance) C4'-P energy: -35.910 bonds (distance) P-C4' energy: -32.385 flat angles C4'-P-C4' energy: -28.791 flat angles P-C4'-P energy: -18.250 tors. eta vs tors. theta energy: -12.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -326.295717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.295717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.295717 (E_RNA) where: Base-Base interactions energy: -195.145 where: short stacking energy: -97.138 Base-Backbone interact. energy: -0.694 local terms energy: -130.455922 where: bonds (distance) C4'-P energy: -27.421 bonds (distance) P-C4' energy: -28.414 flat angles C4'-P-C4' energy: -42.799 flat angles P-C4'-P energy: -21.285 tors. eta vs tors. theta energy: -10.536 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: 8 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -266.106291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.106291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.106291 (E_RNA) where: Base-Base interactions energy: -146.615 where: short stacking energy: -95.533 Base-Backbone interact. energy: 1.448 local terms energy: -120.938919 where: bonds (distance) C4'-P energy: -25.095 bonds (distance) P-C4' energy: -29.918 flat angles C4'-P-C4' energy: -34.218 flat angles P-C4'-P energy: -19.196 tors. eta vs tors. theta energy: -12.512 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: 5 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -206.356914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.356914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.356914 (E_RNA) where: Base-Base interactions energy: -106.219 where: short stacking energy: -60.797 Base-Backbone interact. energy: -1.417 local terms energy: -98.721035 where: bonds (distance) C4'-P energy: -29.321 bonds (distance) P-C4' energy: -29.416 flat angles C4'-P-C4' energy: -26.447 flat angles P-C4'-P energy: -12.830 tors. eta vs tors. theta energy: -0.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -243.168792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.168792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.168792 (E_RNA) where: Base-Base interactions energy: -123.041 where: short stacking energy: -54.947 Base-Backbone interact. energy: -0.558 local terms energy: -119.570250 where: bonds (distance) C4'-P energy: -35.708 bonds (distance) P-C4' energy: -30.302 flat angles C4'-P-C4' energy: -33.987 flat angles P-C4'-P energy: -19.838 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: 3 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -655.258830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.258830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.258830 (E_RNA) where: Base-Base interactions energy: -449.878 where: short stacking energy: -188.450 Base-Backbone interact. energy: -2.277 local terms energy: -203.103571 where: bonds (distance) C4'-P energy: -38.852 bonds (distance) P-C4' energy: -38.572 flat angles C4'-P-C4' energy: -42.213 flat angles P-C4'-P energy: -26.553 tors. eta vs tors. theta energy: -56.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -592.697329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.697329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.697329 (E_RNA) where: Base-Base interactions energy: -405.251 where: short stacking energy: -166.034 Base-Backbone interact. energy: -1.204 local terms energy: -186.242121 where: bonds (distance) C4'-P energy: -33.240 bonds (distance) P-C4' energy: -32.960 flat angles C4'-P-C4' energy: -38.347 flat angles P-C4'-P energy: -32.419 tors. eta vs tors. theta energy: -49.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -563.445254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.445254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.445254 (E_RNA) where: Base-Base interactions energy: -366.837 where: short stacking energy: -158.255 Base-Backbone interact. energy: 0.155 local terms energy: -196.763249 where: bonds (distance) C4'-P energy: -41.751 bonds (distance) P-C4' energy: -41.312 flat angles C4'-P-C4' energy: -40.212 flat angles P-C4'-P energy: -28.545 tors. eta vs tors. theta energy: -44.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -563.617447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.617447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.617447 (E_RNA) where: Base-Base interactions energy: -375.068 where: short stacking energy: -158.168 Base-Backbone interact. energy: -1.810 local terms energy: -186.739120 where: bonds (distance) C4'-P energy: -38.643 bonds (distance) P-C4' energy: -37.017 flat angles C4'-P-C4' energy: -36.514 flat angles P-C4'-P energy: -29.080 tors. eta vs tors. theta energy: -45.486 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: 5, replica: 10 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -542.599249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.599249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.599249 (E_RNA) where: Base-Base interactions energy: -359.406 where: short stacking energy: -160.386 Base-Backbone interact. energy: -0.610 local terms energy: -182.583514 where: bonds (distance) C4'-P energy: -36.701 bonds (distance) P-C4' energy: -34.567 flat angles C4'-P-C4' energy: -41.372 flat angles P-C4'-P energy: -24.383 tors. eta vs tors. theta energy: -45.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -395.586471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.586471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.586471 (E_RNA) where: Base-Base interactions energy: -243.293 where: short stacking energy: -103.867 Base-Backbone interact. energy: -0.455 local terms energy: -151.839022 where: bonds (distance) C4'-P energy: -32.571 bonds (distance) P-C4' energy: -35.500 flat angles C4'-P-C4' energy: -41.665 flat angles P-C4'-P energy: -18.029 tors. eta vs tors. theta energy: -24.074 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: 7, replica: 9 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -444.102744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.102744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.102744 (E_RNA) where: Base-Base interactions energy: -304.298 where: short stacking energy: -140.358 Base-Backbone interact. energy: -0.744 local terms energy: -139.060458 where: bonds (distance) C4'-P energy: -23.730 bonds (distance) P-C4' energy: -30.904 flat angles C4'-P-C4' energy: -29.679 flat angles P-C4'-P energy: -20.857 tors. eta vs tors. theta energy: -33.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -275.899816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.899816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.899816 (E_RNA) where: Base-Base interactions energy: -141.693 where: short stacking energy: -93.669 Base-Backbone interact. energy: -0.459 local terms energy: -133.747788 where: bonds (distance) C4'-P energy: -32.945 bonds (distance) P-C4' energy: -28.746 flat angles C4'-P-C4' energy: -41.772 flat angles P-C4'-P energy: -12.303 tors. eta vs tors. theta energy: -17.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -241.848159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.848159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.848159 (E_RNA) where: Base-Base interactions energy: -115.510 where: short stacking energy: -65.669 Base-Backbone interact. energy: 0.407 local terms energy: -126.745510 where: bonds (distance) C4'-P energy: -29.999 bonds (distance) P-C4' energy: -35.732 flat angles C4'-P-C4' energy: -27.878 flat angles P-C4'-P energy: -19.305 tors. eta vs tors. theta energy: -13.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -204.055844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.055844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.055844 (E_RNA) where: Base-Base interactions energy: -99.214 where: short stacking energy: -69.348 Base-Backbone interact. energy: 0.479 local terms energy: -105.321268 where: bonds (distance) C4'-P energy: -29.294 bonds (distance) P-C4' energy: -32.335 flat angles C4'-P-C4' energy: -30.268 flat angles P-C4'-P energy: -9.798 tors. eta vs tors. theta energy: -3.627 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: 1, replica: 3 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -650.750790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.750790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.750790 (E_RNA) where: Base-Base interactions energy: -449.851 where: short stacking energy: -193.996 Base-Backbone interact. energy: -0.417 local terms energy: -200.482446 where: bonds (distance) C4'-P energy: -34.996 bonds (distance) P-C4' energy: -39.724 flat angles C4'-P-C4' energy: -37.917 flat angles P-C4'-P energy: -26.694 tors. eta vs tors. theta energy: -61.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -594.020495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.020495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.020495 (E_RNA) where: Base-Base interactions energy: -401.219 where: short stacking energy: -171.403 Base-Backbone interact. energy: 0.626 local terms energy: -193.427019 where: bonds (distance) C4'-P energy: -34.051 bonds (distance) P-C4' energy: -37.359 flat angles C4'-P-C4' energy: -38.131 flat angles P-C4'-P energy: -29.661 tors. eta vs tors. theta energy: -54.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -561.755959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.755959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.755959 (E_RNA) where: Base-Base interactions energy: -377.061 where: short stacking energy: -166.870 Base-Backbone interact. energy: -1.531 local terms energy: -183.164046 where: bonds (distance) C4'-P energy: -34.796 bonds (distance) P-C4' energy: -31.305 flat angles C4'-P-C4' energy: -39.694 flat angles P-C4'-P energy: -32.941 tors. eta vs tors. theta energy: -44.427 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: 4, replica: 6 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -548.008195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.008195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.008195 (E_RNA) where: Base-Base interactions energy: -365.917 where: short stacking energy: -163.809 Base-Backbone interact. energy: -1.065 local terms energy: -181.026112 where: bonds (distance) C4'-P energy: -30.589 bonds (distance) P-C4' energy: -33.862 flat angles C4'-P-C4' energy: -36.825 flat angles P-C4'-P energy: -28.050 tors. eta vs tors. theta energy: -51.700 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: 10 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -532.736085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.736085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.736085 (E_RNA) where: Base-Base interactions energy: -344.622 where: short stacking energy: -156.813 Base-Backbone interact. energy: -0.070 local terms energy: -188.043765 where: bonds (distance) C4'-P energy: -38.826 bonds (distance) P-C4' energy: -39.529 flat angles C4'-P-C4' energy: -38.257 flat angles P-C4'-P energy: -27.764 tors. eta vs tors. theta energy: -43.667 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: 6, replica: 2 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -414.443524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.443524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.443524 (E_RNA) where: Base-Base interactions energy: -262.726 where: short stacking energy: -124.828 Base-Backbone interact. energy: -0.541 local terms energy: -151.176843 where: bonds (distance) C4'-P energy: -30.885 bonds (distance) P-C4' energy: -40.110 flat angles C4'-P-C4' energy: -33.897 flat angles P-C4'-P energy: -17.881 tors. eta vs tors. theta energy: -28.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -407.049193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.049193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.049193 (E_RNA) where: Base-Base interactions energy: -254.886 where: short stacking energy: -124.823 Base-Backbone interact. energy: -0.844 local terms energy: -151.319127 where: bonds (distance) C4'-P energy: -29.019 bonds (distance) P-C4' energy: -36.998 flat angles C4'-P-C4' energy: -26.124 flat angles P-C4'-P energy: -25.280 tors. eta vs tors. theta energy: -33.899 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: 7 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -214.376566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.376566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.376566 (E_RNA) where: Base-Base interactions energy: -91.423 where: short stacking energy: -62.142 Base-Backbone interact. energy: -1.384 local terms energy: -121.569580 where: bonds (distance) C4'-P energy: -35.633 bonds (distance) P-C4' energy: -33.825 flat angles C4'-P-C4' energy: -35.766 flat angles P-C4'-P energy: -13.844 tors. eta vs tors. theta energy: -2.503 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: 8 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -227.541495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.541495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.541495 (E_RNA) where: Base-Base interactions energy: -103.521 where: short stacking energy: -50.072 Base-Backbone interact. energy: 0.781 local terms energy: -124.801506 where: bonds (distance) C4'-P energy: -35.291 bonds (distance) P-C4' energy: -37.078 flat angles C4'-P-C4' energy: -31.688 flat angles P-C4'-P energy: -17.987 tors. eta vs tors. theta energy: -2.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -230.091059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.091059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.091059 (E_RNA) where: Base-Base interactions energy: -114.490 where: short stacking energy: -55.011 Base-Backbone interact. energy: -1.088 local terms energy: -114.512814 where: bonds (distance) C4'-P energy: -35.478 bonds (distance) P-C4' energy: -36.285 flat angles C4'-P-C4' energy: -27.047 flat angles P-C4'-P energy: -16.139 tors. eta vs tors. theta energy: 0.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -669.504506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.504506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.504506 (E_RNA) where: Base-Base interactions energy: -468.874 where: short stacking energy: -195.049 Base-Backbone interact. energy: -0.107 local terms energy: -200.523324 where: bonds (distance) C4'-P energy: -33.567 bonds (distance) P-C4' energy: -41.323 flat angles C4'-P-C4' energy: -40.645 flat angles P-C4'-P energy: -22.519 tors. eta vs tors. theta energy: -62.469 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: 48 Temperature: 0.950000 Total energy: -582.498661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.498661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.498661 (E_RNA) where: Base-Base interactions energy: -385.213 where: short stacking energy: -162.586 Base-Backbone interact. energy: -1.727 local terms energy: -195.559192 where: bonds (distance) C4'-P energy: -38.341 bonds (distance) P-C4' energy: -38.787 flat angles C4'-P-C4' energy: -41.387 flat angles P-C4'-P energy: -25.148 tors. eta vs tors. theta energy: -51.896 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: 1 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -571.965518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.965518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.965518 (E_RNA) where: Base-Base interactions energy: -403.641 where: short stacking energy: -168.561 Base-Backbone interact. energy: -0.954 local terms energy: -167.370289 where: bonds (distance) C4'-P energy: -21.737 bonds (distance) P-C4' energy: -32.297 flat angles C4'-P-C4' energy: -41.921 flat angles P-C4'-P energy: -28.364 tors. eta vs tors. theta energy: -43.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -535.767201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.767201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.767201 (E_RNA) where: Base-Base interactions energy: -361.479 where: short stacking energy: -156.525 Base-Backbone interact. energy: -0.473 local terms energy: -173.814818 where: bonds (distance) C4'-P energy: -34.934 bonds (distance) P-C4' energy: -37.609 flat angles C4'-P-C4' energy: -38.049 flat angles P-C4'-P energy: -20.291 tors. eta vs tors. theta energy: -42.931 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: 5, replica: 10 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -554.815449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.815449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.815449 (E_RNA) where: Base-Base interactions energy: -381.693 where: short stacking energy: -157.624 Base-Backbone interact. energy: -0.770 local terms energy: -172.352504 where: bonds (distance) C4'-P energy: -32.593 bonds (distance) P-C4' energy: -42.982 flat angles C4'-P-C4' energy: -27.364 flat angles P-C4'-P energy: -16.642 tors. eta vs tors. theta energy: -52.772 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: 2 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -423.516820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.516820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.516820 (E_RNA) where: Base-Base interactions energy: -271.171 where: short stacking energy: -115.185 Base-Backbone interact. energy: -1.070 local terms energy: -151.275365 where: bonds (distance) C4'-P energy: -36.700 bonds (distance) P-C4' energy: -34.619 flat angles C4'-P-C4' energy: -35.476 flat angles P-C4'-P energy: -24.575 tors. eta vs tors. theta energy: -19.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -331.678311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.678311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.678311 (E_RNA) where: Base-Base interactions energy: -210.068 where: short stacking energy: -102.962 Base-Backbone interact. energy: -0.437 local terms energy: -121.173650 where: bonds (distance) C4'-P energy: -28.334 bonds (distance) P-C4' energy: -37.774 flat angles C4'-P-C4' energy: -34.244 flat angles P-C4'-P energy: -11.905 tors. eta vs tors. theta energy: -8.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -208.662855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.662855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.662855 (E_RNA) where: Base-Base interactions energy: -114.029 where: short stacking energy: -72.858 Base-Backbone interact. energy: 1.630 local terms energy: -96.264126 where: bonds (distance) C4'-P energy: -19.221 bonds (distance) P-C4' energy: -39.283 flat angles C4'-P-C4' energy: -25.453 flat angles P-C4'-P energy: -12.722 tors. eta vs tors. theta energy: 0.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -188.929853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.929853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.929853 (E_RNA) where: Base-Base interactions energy: -79.799 where: short stacking energy: -55.419 Base-Backbone interact. energy: 0.512 local terms energy: -109.642999 where: bonds (distance) C4'-P energy: -39.609 bonds (distance) P-C4' energy: -29.762 flat angles C4'-P-C4' energy: -23.306 flat angles P-C4'-P energy: -15.879 tors. eta vs tors. theta energy: -1.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -187.522405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.522405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.522405 (E_RNA) where: Base-Base interactions energy: -79.759 where: short stacking energy: -50.429 Base-Backbone interact. energy: 0.123 local terms energy: -107.886123 where: bonds (distance) C4'-P energy: -35.185 bonds (distance) P-C4' energy: -28.168 flat angles C4'-P-C4' energy: -26.958 flat angles P-C4'-P energy: -21.630 tors. eta vs tors. theta energy: 4.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -658.309810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.309810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.309810 (E_RNA) where: Base-Base interactions energy: -451.702 where: short stacking energy: -191.644 Base-Backbone interact. energy: -1.945 local terms energy: -204.662670 where: bonds (distance) C4'-P energy: -38.500 bonds (distance) P-C4' energy: -36.833 flat angles C4'-P-C4' energy: -43.173 flat angles P-C4'-P energy: -25.637 tors. eta vs tors. theta energy: -60.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -597.736673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.736673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.736673 (E_RNA) where: Base-Base interactions energy: -402.978 where: short stacking energy: -173.941 Base-Backbone interact. energy: -0.601 local terms energy: -194.157696 where: bonds (distance) C4'-P energy: -31.178 bonds (distance) P-C4' energy: -37.814 flat angles C4'-P-C4' energy: -45.214 flat angles P-C4'-P energy: -28.051 tors. eta vs tors. theta energy: -51.902 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: 1 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -556.358823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.358823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.358823 (E_RNA) where: Base-Base interactions energy: -379.615 where: short stacking energy: -160.350 Base-Backbone interact. energy: -1.803 local terms energy: -174.940597 where: bonds (distance) C4'-P energy: -32.934 bonds (distance) P-C4' energy: -36.698 flat angles C4'-P-C4' energy: -34.771 flat angles P-C4'-P energy: -28.076 tors. eta vs tors. theta energy: -42.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -541.537728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.537728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.537728 (E_RNA) where: Base-Base interactions energy: -375.882 where: short stacking energy: -164.569 Base-Backbone interact. energy: 1.760 local terms energy: -167.416051 where: bonds (distance) C4'-P energy: -19.902 bonds (distance) P-C4' energy: -35.893 flat angles C4'-P-C4' energy: -42.799 flat angles P-C4'-P energy: -22.305 tors. eta vs tors. theta energy: -46.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -535.519043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.519043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.519043 (E_RNA) where: Base-Base interactions energy: -357.344 where: short stacking energy: -163.482 Base-Backbone interact. energy: -1.481 local terms energy: -176.693744 where: bonds (distance) C4'-P energy: -35.224 bonds (distance) P-C4' energy: -36.244 flat angles C4'-P-C4' energy: -36.902 flat angles P-C4'-P energy: -18.317 tors. eta vs tors. theta energy: -50.007 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: 2 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -434.932943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.932943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.932943 (E_RNA) where: Base-Base interactions energy: -278.216 where: short stacking energy: -121.468 Base-Backbone interact. energy: -0.746 local terms energy: -155.970990 where: bonds (distance) C4'-P energy: -31.789 bonds (distance) P-C4' energy: -31.615 flat angles C4'-P-C4' energy: -38.048 flat angles P-C4'-P energy: -21.990 tors. eta vs tors. theta energy: -32.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -310.406719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.406719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.406719 (E_RNA) where: Base-Base interactions energy: -175.268 where: short stacking energy: -100.456 Base-Backbone interact. energy: 1.740 local terms energy: -136.878674 where: bonds (distance) C4'-P energy: -29.838 bonds (distance) P-C4' energy: -30.024 flat angles C4'-P-C4' energy: -32.270 flat angles P-C4'-P energy: -24.899 tors. eta vs tors. theta energy: -19.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -227.125917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.125917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.125917 (E_RNA) where: Base-Base interactions energy: -120.756 where: short stacking energy: -80.428 Base-Backbone interact. energy: -2.050 local terms energy: -104.319445 where: bonds (distance) C4'-P energy: -25.339 bonds (distance) P-C4' energy: -28.555 flat angles C4'-P-C4' energy: -29.926 flat angles P-C4'-P energy: -13.669 tors. eta vs tors. theta energy: -6.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -177.470088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.470088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.470088 (E_RNA) where: Base-Base interactions energy: -76.245 where: short stacking energy: -57.676 Base-Backbone interact. energy: -0.421 local terms energy: -100.804097 where: bonds (distance) C4'-P energy: -31.820 bonds (distance) P-C4' energy: -32.008 flat angles C4'-P-C4' energy: -15.016 flat angles P-C4'-P energy: -19.881 tors. eta vs tors. theta energy: -2.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -161.614082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.614082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.614082 (E_RNA) where: Base-Base interactions energy: -58.071 where: short stacking energy: -56.349 Base-Backbone interact. energy: 0.099 local terms energy: -103.642522 where: bonds (distance) C4'-P energy: -30.828 bonds (distance) P-C4' energy: -34.305 flat angles C4'-P-C4' energy: -24.619 flat angles P-C4'-P energy: -8.699 tors. eta vs tors. theta energy: -5.191 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: 1, replica: 3 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -665.485635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.485635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.485635 (E_RNA) where: Base-Base interactions energy: -461.769 where: short stacking energy: -195.729 Base-Backbone interact. energy: -0.881 local terms energy: -202.835412 where: bonds (distance) C4'-P energy: -38.865 bonds (distance) P-C4' energy: -32.976 flat angles C4'-P-C4' energy: -41.321 flat angles P-C4'-P energy: -32.568 tors. eta vs tors. theta energy: -57.105 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: 50 Temperature: 0.950000 Total energy: -607.407505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.407505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.407505 (E_RNA) where: Base-Base interactions energy: -420.245 where: short stacking energy: -182.424 Base-Backbone interact. energy: -0.775 local terms energy: -186.387959 where: bonds (distance) C4'-P energy: -37.400 bonds (distance) P-C4' energy: -33.383 flat angles C4'-P-C4' energy: -36.508 flat angles P-C4'-P energy: -25.224 tors. eta vs tors. theta energy: -53.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -583.686005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.686005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.686005 (E_RNA) where: Base-Base interactions energy: -390.475 where: short stacking energy: -159.305 Base-Backbone interact. energy: -0.454 local terms energy: -192.757185 where: bonds (distance) C4'-P energy: -31.767 bonds (distance) P-C4' energy: -41.651 flat angles C4'-P-C4' energy: -41.386 flat angles P-C4'-P energy: -31.301 tors. eta vs tors. theta energy: -46.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -581.982791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.982791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.982791 (E_RNA) where: Base-Base interactions energy: -399.522 where: short stacking energy: -182.363 Base-Backbone interact. energy: -0.911 local terms energy: -181.549799 where: bonds (distance) C4'-P energy: -36.212 bonds (distance) P-C4' energy: -30.719 flat angles C4'-P-C4' energy: -42.085 flat angles P-C4'-P energy: -24.606 tors. eta vs tors. theta energy: -47.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -543.001474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.001474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.001474 (E_RNA) where: Base-Base interactions energy: -362.295 where: short stacking energy: -158.741 Base-Backbone interact. energy: 0.525 local terms energy: -181.231952 where: bonds (distance) C4'-P energy: -35.009 bonds (distance) P-C4' energy: -34.241 flat angles C4'-P-C4' energy: -33.527 flat angles P-C4'-P energy: -28.150 tors. eta vs tors. theta energy: -50.304 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: 6, replica: 2 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -421.231251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.231251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.231251 (E_RNA) where: Base-Base interactions energy: -274.630 where: short stacking energy: -115.204 Base-Backbone interact. energy: -0.564 local terms energy: -146.036933 where: bonds (distance) C4'-P energy: -37.294 bonds (distance) P-C4' energy: -37.396 flat angles C4'-P-C4' energy: -24.189 flat angles P-C4'-P energy: -25.004 tors. eta vs tors. theta energy: -22.154 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: 9 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -320.347027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.347027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.347027 (E_RNA) where: Base-Base interactions energy: -181.344 where: short stacking energy: -109.448 Base-Backbone interact. energy: 0.278 local terms energy: -139.281056 where: bonds (distance) C4'-P energy: -29.485 bonds (distance) P-C4' energy: -33.931 flat angles C4'-P-C4' energy: -32.222 flat angles P-C4'-P energy: -22.671 tors. eta vs tors. theta energy: -20.973 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: 50 Temperature: 1.250000 Total energy: -226.633397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.633397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.633397 (E_RNA) where: Base-Base interactions energy: -111.480 where: short stacking energy: -58.604 Base-Backbone interact. energy: -1.464 local terms energy: -113.689509 where: bonds (distance) C4'-P energy: -38.283 bonds (distance) P-C4' energy: -31.911 flat angles C4'-P-C4' energy: -30.625 flat angles P-C4'-P energy: -20.808 tors. eta vs tors. theta energy: 7.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -189.850420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.850420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.850420 (E_RNA) where: Base-Base interactions energy: -76.391 where: short stacking energy: -71.329 Base-Backbone interact. energy: 0.279 local terms energy: -113.737568 where: bonds (distance) C4'-P energy: -31.451 bonds (distance) P-C4' energy: -38.774 flat angles C4'-P-C4' energy: -28.757 flat angles P-C4'-P energy: -9.031 tors. eta vs tors. theta energy: -5.725 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: 5 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -180.784073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.784073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.784073 (E_RNA) where: Base-Base interactions energy: -81.914 where: short stacking energy: -65.218 Base-Backbone interact. energy: -2.110 local terms energy: -96.760020 where: bonds (distance) C4'-P energy: -24.483 bonds (distance) P-C4' energy: -33.326 flat angles C4'-P-C4' energy: -26.696 flat angles P-C4'-P energy: -9.959 tors. eta vs tors. theta energy: -2.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -655.533439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.533439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.533439 (E_RNA) where: Base-Base interactions energy: -459.733 where: short stacking energy: -182.097 Base-Backbone interact. energy: -1.708 local terms energy: -194.092660 where: bonds (distance) C4'-P energy: -37.451 bonds (distance) P-C4' energy: -35.097 flat angles C4'-P-C4' energy: -45.368 flat angles P-C4'-P energy: -20.961 tors. eta vs tors. theta energy: -55.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -597.772458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.772458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.772458 (E_RNA) where: Base-Base interactions energy: -395.638 where: short stacking energy: -172.646 Base-Backbone interact. energy: 0.734 local terms energy: -202.868828 where: bonds (distance) C4'-P energy: -40.015 bonds (distance) P-C4' energy: -42.982 flat angles C4'-P-C4' energy: -38.004 flat angles P-C4'-P energy: -26.398 tors. eta vs tors. theta energy: -55.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -588.766798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.766798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.766798 (E_RNA) where: Base-Base interactions energy: -398.843 where: short stacking energy: -171.806 Base-Backbone interact. energy: -0.271 local terms energy: -189.652754 where: bonds (distance) C4'-P energy: -42.882 bonds (distance) P-C4' energy: -34.122 flat angles C4'-P-C4' energy: -37.814 flat angles P-C4'-P energy: -27.769 tors. eta vs tors. theta energy: -47.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -593.579864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.579864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.579864 (E_RNA) where: Base-Base interactions energy: -388.152 where: short stacking energy: -171.711 Base-Backbone interact. energy: 0.516 local terms energy: -205.943298 where: bonds (distance) C4'-P energy: -40.858 bonds (distance) P-C4' energy: -45.607 flat angles C4'-P-C4' energy: -43.525 flat angles P-C4'-P energy: -30.103 tors. eta vs tors. theta energy: -45.851 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: 10 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -562.533178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.533178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.533178 (E_RNA) where: Base-Base interactions energy: -372.458 where: short stacking energy: -163.470 Base-Backbone interact. energy: -2.006 local terms energy: -188.069611 where: bonds (distance) C4'-P energy: -36.461 bonds (distance) P-C4' energy: -27.032 flat angles C4'-P-C4' energy: -43.051 flat angles P-C4'-P energy: -28.473 tors. eta vs tors. theta energy: -53.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -456.613180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.613180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.613180 (E_RNA) where: Base-Base interactions energy: -311.215 where: short stacking energy: -136.848 Base-Backbone interact. energy: -0.317 local terms energy: -145.081195 where: bonds (distance) C4'-P energy: -30.655 bonds (distance) P-C4' energy: -32.559 flat angles C4'-P-C4' energy: -37.375 flat angles P-C4'-P energy: -22.563 tors. eta vs tors. theta energy: -21.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -313.095241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.095241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.095241 (E_RNA) where: Base-Base interactions energy: -185.930 where: short stacking energy: -104.783 Base-Backbone interact. energy: -0.543 local terms energy: -126.622478 where: bonds (distance) C4'-P energy: -28.134 bonds (distance) P-C4' energy: -35.370 flat angles C4'-P-C4' energy: -27.419 flat angles P-C4'-P energy: -19.241 tors. eta vs tors. theta energy: -16.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -193.857443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.857443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.857443 (E_RNA) where: Base-Base interactions energy: -63.776 where: short stacking energy: -60.473 Base-Backbone interact. energy: -1.308 local terms energy: -128.773047 where: bonds (distance) C4'-P energy: -35.603 bonds (distance) P-C4' energy: -37.267 flat angles C4'-P-C4' energy: -33.004 flat angles P-C4'-P energy: -17.507 tors. eta vs tors. theta energy: -5.393 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: 7 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -182.599067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.599067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.599067 (E_RNA) where: Base-Base interactions energy: -74.384 where: short stacking energy: -61.756 Base-Backbone interact. energy: -1.148 local terms energy: -107.066762 where: bonds (distance) C4'-P energy: -35.468 bonds (distance) P-C4' energy: -26.128 flat angles C4'-P-C4' energy: -25.430 flat angles P-C4'-P energy: -12.766 tors. eta vs tors. theta energy: -7.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -164.417751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.417751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.417751 (E_RNA) where: Base-Base interactions energy: -69.734 where: short stacking energy: -44.947 Base-Backbone interact. energy: -0.373 local terms energy: -94.310655 where: bonds (distance) C4'-P energy: -31.684 bonds (distance) P-C4' energy: -36.432 flat angles C4'-P-C4' energy: -21.467 flat angles P-C4'-P energy: -10.334 tors. eta vs tors. theta energy: 5.607 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: 1, replica: 4 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -606.597117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.597117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.597117 (E_RNA) where: Base-Base interactions energy: -413.692 where: short stacking energy: -176.060 Base-Backbone interact. energy: -1.179 local terms energy: -191.726741 where: bonds (distance) C4'-P energy: -33.169 bonds (distance) P-C4' energy: -39.485 flat angles C4'-P-C4' energy: -43.171 flat angles P-C4'-P energy: -25.230 tors. eta vs tors. theta energy: -50.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -643.173970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.173970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.173970 (E_RNA) where: Base-Base interactions energy: -456.204 where: short stacking energy: -195.953 Base-Backbone interact. energy: -1.108 local terms energy: -185.862394 where: bonds (distance) C4'-P energy: -31.306 bonds (distance) P-C4' energy: -29.553 flat angles C4'-P-C4' energy: -44.418 flat angles P-C4'-P energy: -19.693 tors. eta vs tors. theta energy: -60.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -586.864315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.864315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.864315 (E_RNA) where: Base-Base interactions energy: -398.820 where: short stacking energy: -177.826 Base-Backbone interact. energy: -0.725 local terms energy: -187.318661 where: bonds (distance) C4'-P energy: -32.996 bonds (distance) P-C4' energy: -36.922 flat angles C4'-P-C4' energy: -39.058 flat angles P-C4'-P energy: -27.411 tors. eta vs tors. theta energy: -50.931 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: 1 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -558.019200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.019200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.019200 (E_RNA) where: Base-Base interactions energy: -390.659 where: short stacking energy: -152.477 Base-Backbone interact. energy: -1.390 local terms energy: -165.969570 where: bonds (distance) C4'-P energy: -30.360 bonds (distance) P-C4' energy: -43.283 flat angles C4'-P-C4' energy: -33.631 flat angles P-C4'-P energy: -20.390 tors. eta vs tors. theta energy: -38.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -568.025781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.025781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.025781 (E_RNA) where: Base-Base interactions energy: -371.803 where: short stacking energy: -168.568 Base-Backbone interact. energy: -0.893 local terms energy: -195.330062 where: bonds (distance) C4'-P energy: -34.934 bonds (distance) P-C4' energy: -37.493 flat angles C4'-P-C4' energy: -40.268 flat angles P-C4'-P energy: -29.937 tors. eta vs tors. theta energy: -52.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -464.512420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.512420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.512420 (E_RNA) where: Base-Base interactions energy: -318.479 where: short stacking energy: -133.817 Base-Backbone interact. energy: 0.003 local terms energy: -146.035821 where: bonds (distance) C4'-P energy: -32.243 bonds (distance) P-C4' energy: -22.990 flat angles C4'-P-C4' energy: -35.554 flat angles P-C4'-P energy: -19.512 tors. eta vs tors. theta energy: -35.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -316.501823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.501823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.501823 (E_RNA) where: Base-Base interactions energy: -179.695 where: short stacking energy: -101.548 Base-Backbone interact. energy: -0.631 local terms energy: -136.175869 where: bonds (distance) C4'-P energy: -28.632 bonds (distance) P-C4' energy: -33.344 flat angles C4'-P-C4' energy: -22.044 flat angles P-C4'-P energy: -27.843 tors. eta vs tors. theta energy: -24.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -193.132285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.132285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.132285 (E_RNA) where: Base-Base interactions energy: -69.291 where: short stacking energy: -69.897 Base-Backbone interact. energy: -0.343 local terms energy: -123.498334 where: bonds (distance) C4'-P energy: -33.638 bonds (distance) P-C4' energy: -31.019 flat angles C4'-P-C4' energy: -35.898 flat angles P-C4'-P energy: -11.209 tors. eta vs tors. theta energy: -11.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -177.248594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.248594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.248594 (E_RNA) where: Base-Base interactions energy: -54.530 where: short stacking energy: -45.119 Base-Backbone interact. energy: -0.784 local terms energy: -121.934870 where: bonds (distance) C4'-P energy: -36.208 bonds (distance) P-C4' energy: -35.796 flat angles C4'-P-C4' energy: -36.266 flat angles P-C4'-P energy: -14.030 tors. eta vs tors. theta energy: 0.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -183.349863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.349863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.349863 (E_RNA) where: Base-Base interactions energy: -61.740 where: short stacking energy: -56.621 Base-Backbone interact. energy: -0.386 local terms energy: -121.223899 where: bonds (distance) C4'-P energy: -32.881 bonds (distance) P-C4' energy: -27.768 flat angles C4'-P-C4' energy: -30.607 flat angles P-C4'-P energy: -21.582 tors. eta vs tors. theta energy: -8.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -601.728034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.728034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.728034 (E_RNA) where: Base-Base interactions energy: -400.396 where: short stacking energy: -168.246 Base-Backbone interact. energy: -1.686 local terms energy: -199.645648 where: bonds (distance) C4'-P energy: -33.336 bonds (distance) P-C4' energy: -40.333 flat angles C4'-P-C4' energy: -40.553 flat angles P-C4'-P energy: -33.873 tors. eta vs tors. theta energy: -51.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -621.754527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.754527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.754527 (E_RNA) where: Base-Base interactions energy: -424.118 where: short stacking energy: -183.182 Base-Backbone interact. energy: 0.354 local terms energy: -197.990515 where: bonds (distance) C4'-P energy: -36.125 bonds (distance) P-C4' energy: -38.852 flat angles C4'-P-C4' energy: -42.197 flat angles P-C4'-P energy: -26.885 tors. eta vs tors. theta energy: -53.932 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: 3 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -639.892113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.892113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.892113 (E_RNA) where: Base-Base interactions energy: -441.919 where: short stacking energy: -192.792 Base-Backbone interact. energy: -0.764 local terms energy: -197.209115 where: bonds (distance) C4'-P energy: -35.275 bonds (distance) P-C4' energy: -39.273 flat angles C4'-P-C4' energy: -42.375 flat angles P-C4'-P energy: -23.998 tors. eta vs tors. theta energy: -56.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -551.620761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.620761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.620761 (E_RNA) where: Base-Base interactions energy: -386.361 where: short stacking energy: -165.022 Base-Backbone interact. energy: 0.107 local terms energy: -165.366608 where: bonds (distance) C4'-P energy: -29.842 bonds (distance) P-C4' energy: -35.335 flat angles C4'-P-C4' energy: -34.694 flat angles P-C4'-P energy: -24.328 tors. eta vs tors. theta energy: -41.168 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: 1 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -536.844486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.844486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.844486 (E_RNA) where: Base-Base interactions energy: -372.610 where: short stacking energy: -146.740 Base-Backbone interact. energy: 0.417 local terms energy: -164.651093 where: bonds (distance) C4'-P energy: -24.236 bonds (distance) P-C4' energy: -36.996 flat angles C4'-P-C4' energy: -38.848 flat angles P-C4'-P energy: -23.501 tors. eta vs tors. theta energy: -41.070 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: 2 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -471.116590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.116590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.116590 (E_RNA) where: Base-Base interactions energy: -332.521 where: short stacking energy: -127.309 Base-Backbone interact. energy: -0.410 local terms energy: -138.184837 where: bonds (distance) C4'-P energy: -27.781 bonds (distance) P-C4' energy: -26.110 flat angles C4'-P-C4' energy: -31.621 flat angles P-C4'-P energy: -17.248 tors. eta vs tors. theta energy: -35.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -330.892251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.892251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.892251 (E_RNA) where: Base-Base interactions energy: -196.269 where: short stacking energy: -89.779 Base-Backbone interact. energy: -0.400 local terms energy: -134.223453 where: bonds (distance) C4'-P energy: -32.778 bonds (distance) P-C4' energy: -36.073 flat angles C4'-P-C4' energy: -35.082 flat angles P-C4'-P energy: -22.023 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: 8, replica: 5 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -202.071314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.071314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.071314 (E_RNA) where: Base-Base interactions energy: -97.190 where: short stacking energy: -59.844 Base-Backbone interact. energy: -0.882 local terms energy: -103.998655 where: bonds (distance) C4'-P energy: -30.115 bonds (distance) P-C4' energy: -23.123 flat angles C4'-P-C4' energy: -24.038 flat angles P-C4'-P energy: -19.763 tors. eta vs tors. theta energy: -6.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -203.894170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.894170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.894170 (E_RNA) where: Base-Base interactions energy: -81.698 where: short stacking energy: -72.499 Base-Backbone interact. energy: -0.542 local terms energy: -121.654057 where: bonds (distance) C4'-P energy: -33.423 bonds (distance) P-C4' energy: -29.906 flat angles C4'-P-C4' energy: -31.152 flat angles P-C4'-P energy: -14.446 tors. eta vs tors. theta energy: -12.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -162.414280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.414280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.414280 (E_RNA) where: Base-Base interactions energy: -58.508 where: short stacking energy: -58.508 Base-Backbone interact. energy: -0.758 local terms energy: -103.147504 where: bonds (distance) C4'-P energy: -24.698 bonds (distance) P-C4' energy: -35.024 flat angles C4'-P-C4' energy: -19.113 flat angles P-C4'-P energy: -13.782 tors. eta vs tors. theta energy: -10.530 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: 6 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -621.500309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.500309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.500309 (E_RNA) where: Base-Base interactions energy: -415.019 where: short stacking energy: -171.823 Base-Backbone interact. energy: -1.764 local terms energy: -204.717499 where: bonds (distance) C4'-P energy: -37.202 bonds (distance) P-C4' energy: -40.878 flat angles C4'-P-C4' energy: -46.233 flat angles P-C4'-P energy: -26.188 tors. eta vs tors. theta energy: -54.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -590.913693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.913693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.913693 (E_RNA) where: Base-Base interactions energy: -393.233 where: short stacking energy: -160.938 Base-Backbone interact. energy: -0.430 local terms energy: -197.250455 where: bonds (distance) C4'-P energy: -38.195 bonds (distance) P-C4' energy: -40.287 flat angles C4'-P-C4' energy: -44.140 flat angles P-C4'-P energy: -28.308 tors. eta vs tors. theta energy: -46.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -632.462522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.462522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.462522 (E_RNA) where: Base-Base interactions energy: -428.906 where: short stacking energy: -178.646 Base-Backbone interact. energy: -0.135 local terms energy: -203.421473 where: bonds (distance) C4'-P energy: -33.220 bonds (distance) P-C4' energy: -41.503 flat angles C4'-P-C4' energy: -45.746 flat angles P-C4'-P energy: -26.640 tors. eta vs tors. theta energy: -56.313 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: 10 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -572.064534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.064534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.064534 (E_RNA) where: Base-Base interactions energy: -377.026 where: short stacking energy: -159.880 Base-Backbone interact. energy: 0.106 local terms energy: -195.144163 where: bonds (distance) C4'-P energy: -36.112 bonds (distance) P-C4' energy: -35.515 flat angles C4'-P-C4' energy: -44.536 flat angles P-C4'-P energy: -29.786 tors. eta vs tors. theta energy: -49.195 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: 1 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -557.226967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.226967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.226967 (E_RNA) where: Base-Base interactions energy: -381.306 where: short stacking energy: -181.294 Base-Backbone interact. energy: 3.981 local terms energy: -179.901931 where: bonds (distance) C4'-P energy: -29.516 bonds (distance) P-C4' energy: -42.917 flat angles C4'-P-C4' energy: -41.200 flat angles P-C4'-P energy: -21.958 tors. eta vs tors. theta energy: -44.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -469.760429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.760429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.760429 (E_RNA) where: Base-Base interactions energy: -322.470 where: short stacking energy: -126.090 Base-Backbone interact. energy: 0.124 local terms energy: -147.414727 where: bonds (distance) C4'-P energy: -27.573 bonds (distance) P-C4' energy: -36.429 flat angles C4'-P-C4' energy: -34.695 flat angles P-C4'-P energy: -25.324 tors. eta vs tors. theta energy: -23.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -311.342217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.342217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.342217 (E_RNA) where: Base-Base interactions energy: -184.687 where: short stacking energy: -86.692 Base-Backbone interact. energy: 0.983 local terms energy: -127.638536 where: bonds (distance) C4'-P energy: -31.368 bonds (distance) P-C4' energy: -35.988 flat angles C4'-P-C4' energy: -34.250 flat angles P-C4'-P energy: -24.558 tors. eta vs tors. theta energy: -1.474 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: 5 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -230.589695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.589695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.589695 (E_RNA) where: Base-Base interactions energy: -109.968 where: short stacking energy: -73.861 Base-Backbone interact. energy: -0.961 local terms energy: -119.660407 where: bonds (distance) C4'-P energy: -29.066 bonds (distance) P-C4' energy: -34.356 flat angles C4'-P-C4' energy: -28.167 flat angles P-C4'-P energy: -20.953 tors. eta vs tors. theta energy: -7.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -171.722446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.722446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.722446 (E_RNA) where: Base-Base interactions energy: -62.883 where: short stacking energy: -48.566 Base-Backbone interact. energy: -0.655 local terms energy: -108.184272 where: bonds (distance) C4'-P energy: -33.010 bonds (distance) P-C4' energy: -31.391 flat angles C4'-P-C4' energy: -21.993 flat angles P-C4'-P energy: -20.260 tors. eta vs tors. theta energy: -1.530 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: 10, replica: 7 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -163.567367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.567367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.567367 (E_RNA) where: Base-Base interactions energy: -72.348 where: short stacking energy: -57.862 Base-Backbone interact. energy: -1.408 local terms energy: -89.811528 where: bonds (distance) C4'-P energy: -22.019 bonds (distance) P-C4' energy: -19.575 flat angles C4'-P-C4' energy: -25.169 flat angles P-C4'-P energy: -15.892 tors. eta vs tors. theta energy: -7.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -606.843430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.843430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.843430 (E_RNA) where: Base-Base interactions energy: -415.382 where: short stacking energy: -177.026 Base-Backbone interact. energy: -0.384 local terms energy: -191.076993 where: bonds (distance) C4'-P energy: -29.846 bonds (distance) P-C4' energy: -40.890 flat angles C4'-P-C4' energy: -40.951 flat angles P-C4'-P energy: -29.037 tors. eta vs tors. theta energy: -50.353 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: 3 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -633.639753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.639753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.639753 (E_RNA) where: Base-Base interactions energy: -440.220 where: short stacking energy: -179.478 Base-Backbone interact. energy: -0.391 local terms energy: -193.028653 where: bonds (distance) C4'-P energy: -35.499 bonds (distance) P-C4' energy: -33.755 flat angles C4'-P-C4' energy: -43.026 flat angles P-C4'-P energy: -29.779 tors. eta vs tors. theta energy: -50.970 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: 3, replica: 4 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -575.975205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.975205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.975205 (E_RNA) where: Base-Base interactions energy: -389.862 where: short stacking energy: -169.726 Base-Backbone interact. energy: -0.024 local terms energy: -186.089998 where: bonds (distance) C4'-P energy: -35.192 bonds (distance) P-C4' energy: -33.598 flat angles C4'-P-C4' energy: -42.053 flat angles P-C4'-P energy: -25.644 tors. eta vs tors. theta energy: -49.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -553.370696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.370696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.370696 (E_RNA) where: Base-Base interactions energy: -370.702 where: short stacking energy: -145.109 Base-Backbone interact. energy: 0.853 local terms energy: -183.521677 where: bonds (distance) C4'-P energy: -37.940 bonds (distance) P-C4' energy: -35.929 flat angles C4'-P-C4' energy: -33.569 flat angles P-C4'-P energy: -28.975 tors. eta vs tors. theta energy: -47.109 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: 5, replica: 1 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -489.561236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.561236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.561236 (E_RNA) where: Base-Base interactions energy: -319.352 where: short stacking energy: -143.199 Base-Backbone interact. energy: -0.585 local terms energy: -169.625002 where: bonds (distance) C4'-P energy: -37.765 bonds (distance) P-C4' energy: -33.871 flat angles C4'-P-C4' energy: -36.553 flat angles P-C4'-P energy: -25.110 tors. eta vs tors. theta energy: -36.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -428.516057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.516057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.516057 (E_RNA) where: Base-Base interactions energy: -295.718 where: short stacking energy: -113.857 Base-Backbone interact. energy: -1.608 local terms energy: -131.190051 where: bonds (distance) C4'-P energy: -26.813 bonds (distance) P-C4' energy: -32.424 flat angles C4'-P-C4' energy: -38.431 flat angles P-C4'-P energy: -15.024 tors. eta vs tors. theta energy: -18.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -358.835176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.835176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.835176 (E_RNA) where: Base-Base interactions energy: -221.623 where: short stacking energy: -106.007 Base-Backbone interact. energy: -0.895 local terms energy: -136.317165 where: bonds (distance) C4'-P energy: -32.608 bonds (distance) P-C4' energy: -32.576 flat angles C4'-P-C4' energy: -33.073 flat angles P-C4'-P energy: -19.589 tors. eta vs tors. theta energy: -18.471 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: 8, replica: 5 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -250.893024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.893024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.893024 (E_RNA) where: Base-Base interactions energy: -131.949 where: short stacking energy: -81.806 Base-Backbone interact. energy: 0.762 local terms energy: -119.706228 where: bonds (distance) C4'-P energy: -28.017 bonds (distance) P-C4' energy: -32.406 flat angles C4'-P-C4' energy: -34.985 flat angles P-C4'-P energy: -16.645 tors. eta vs tors. theta energy: -7.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -191.330412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.330412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.330412 (E_RNA) where: Base-Base interactions energy: -76.632 where: short stacking energy: -46.652 Base-Backbone interact. energy: -0.010 local terms energy: -114.688599 where: bonds (distance) C4'-P energy: -31.520 bonds (distance) P-C4' energy: -28.912 flat angles C4'-P-C4' energy: -31.952 flat angles P-C4'-P energy: -20.776 tors. eta vs tors. theta energy: -1.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -180.940935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.940935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.940935 (E_RNA) where: Base-Base interactions energy: -60.230 where: short stacking energy: -51.825 Base-Backbone interact. energy: 1.643 local terms energy: -122.353986 where: bonds (distance) C4'-P energy: -32.352 bonds (distance) P-C4' energy: -38.125 flat angles C4'-P-C4' energy: -31.099 flat angles P-C4'-P energy: -19.720 tors. eta vs tors. theta energy: -1.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -668.861244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.861244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.861244 (E_RNA) where: Base-Base interactions energy: -462.914 where: short stacking energy: -197.487 Base-Backbone interact. energy: -1.033 local terms energy: -204.913307 where: bonds (distance) C4'-P energy: -36.745 bonds (distance) P-C4' energy: -40.123 flat angles C4'-P-C4' energy: -38.261 flat angles P-C4'-P energy: -30.796 tors. eta vs tors. theta energy: -58.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -597.032300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.032300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.032300 (E_RNA) where: Base-Base interactions energy: -400.845 where: short stacking energy: -175.374 Base-Backbone interact. energy: -1.132 local terms energy: -195.055131 where: bonds (distance) C4'-P energy: -39.677 bonds (distance) P-C4' energy: -43.703 flat angles C4'-P-C4' energy: -40.464 flat angles P-C4'-P energy: -26.133 tors. eta vs tors. theta energy: -45.078 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: 10 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -584.242115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.242115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.242115 (E_RNA) where: Base-Base interactions energy: -391.075 where: short stacking energy: -166.238 Base-Backbone interact. energy: -0.164 local terms energy: -193.003735 where: bonds (distance) C4'-P energy: -38.202 bonds (distance) P-C4' energy: -38.456 flat angles C4'-P-C4' energy: -40.956 flat angles P-C4'-P energy: -19.679 tors. eta vs tors. theta energy: -55.711 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: 4 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -552.472548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.472548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.472548 (E_RNA) where: Base-Base interactions energy: -361.961 where: short stacking energy: -153.827 Base-Backbone interact. energy: -0.050 local terms energy: -190.461808 where: bonds (distance) C4'-P energy: -39.363 bonds (distance) P-C4' energy: -38.137 flat angles C4'-P-C4' energy: -38.143 flat angles P-C4'-P energy: -28.684 tors. eta vs tors. theta energy: -46.135 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: 56 Temperature: 1.100000 Total energy: -482.482395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.482395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.482395 (E_RNA) where: Base-Base interactions energy: -331.128 where: short stacking energy: -140.858 Base-Backbone interact. energy: -0.345 local terms energy: -151.009784 where: bonds (distance) C4'-P energy: -23.824 bonds (distance) P-C4' energy: -31.473 flat angles C4'-P-C4' energy: -38.708 flat angles P-C4'-P energy: -17.351 tors. eta vs tors. theta energy: -39.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -380.743661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.743661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.743661 (E_RNA) where: Base-Base interactions energy: -243.718 where: short stacking energy: -104.011 Base-Backbone interact. energy: -0.605 local terms energy: -136.420775 where: bonds (distance) C4'-P energy: -27.126 bonds (distance) P-C4' energy: -28.784 flat angles C4'-P-C4' energy: -42.634 flat angles P-C4'-P energy: -21.240 tors. eta vs tors. theta energy: -16.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -338.993171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.993171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.993171 (E_RNA) where: Base-Base interactions energy: -196.071 where: short stacking energy: -103.460 Base-Backbone interact. energy: 0.673 local terms energy: -143.594962 where: bonds (distance) C4'-P energy: -29.699 bonds (distance) P-C4' energy: -35.165 flat angles C4'-P-C4' energy: -33.371 flat angles P-C4'-P energy: -21.601 tors. eta vs tors. theta energy: -23.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -207.570273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.570273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.570273 (E_RNA) where: Base-Base interactions energy: -98.705 where: short stacking energy: -63.850 Base-Backbone interact. energy: -1.754 local terms energy: -107.110775 where: bonds (distance) C4'-P energy: -38.421 bonds (distance) P-C4' energy: -31.812 flat angles C4'-P-C4' energy: -31.445 flat angles P-C4'-P energy: -12.651 tors. eta vs tors. theta energy: 7.218 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: 8 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -198.965292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.965292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.965292 (E_RNA) where: Base-Base interactions energy: -89.873 where: short stacking energy: -58.856 Base-Backbone interact. energy: 1.055 local terms energy: -110.147271 where: bonds (distance) C4'-P energy: -26.124 bonds (distance) P-C4' energy: -34.439 flat angles C4'-P-C4' energy: -26.421 flat angles P-C4'-P energy: -21.853 tors. eta vs tors. theta energy: -1.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -170.266064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.266064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.266064 (E_RNA) where: Base-Base interactions energy: -63.284 where: short stacking energy: -38.725 Base-Backbone interact. energy: 0.156 local terms energy: -107.137981 where: bonds (distance) C4'-P energy: -33.680 bonds (distance) P-C4' energy: -31.799 flat angles C4'-P-C4' energy: -31.042 flat angles P-C4'-P energy: -13.633 tors. eta vs tors. theta energy: 3.016 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: 3 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -667.366571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.366571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.366571 (E_RNA) where: Base-Base interactions energy: -460.478 where: short stacking energy: -201.327 Base-Backbone interact. energy: 0.925 local terms energy: -207.813693 where: bonds (distance) C4'-P energy: -38.287 bonds (distance) P-C4' energy: -32.241 flat angles C4'-P-C4' energy: -47.791 flat angles P-C4'-P energy: -30.910 tors. eta vs tors. theta energy: -58.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -610.651793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.651793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.651793 (E_RNA) where: Base-Base interactions energy: -413.836 where: short stacking energy: -183.388 Base-Backbone interact. energy: -1.069 local terms energy: -195.747611 where: bonds (distance) C4'-P energy: -43.313 bonds (distance) P-C4' energy: -30.533 flat angles C4'-P-C4' energy: -43.845 flat angles P-C4'-P energy: -19.360 tors. eta vs tors. theta energy: -58.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -575.094193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.094193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.094193 (E_RNA) where: Base-Base interactions energy: -386.192 where: short stacking energy: -166.398 Base-Backbone interact. energy: -0.793 local terms energy: -188.109052 where: bonds (distance) C4'-P energy: -30.216 bonds (distance) P-C4' energy: -39.235 flat angles C4'-P-C4' energy: -41.967 flat angles P-C4'-P energy: -30.739 tors. eta vs tors. theta energy: -45.952 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: 4, replica: 1 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -531.348588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.348588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.348588 (E_RNA) where: Base-Base interactions energy: -355.750 where: short stacking energy: -163.996 Base-Backbone interact. energy: 0.271 local terms energy: -175.869213 where: bonds (distance) C4'-P energy: -33.506 bonds (distance) P-C4' energy: -36.394 flat angles C4'-P-C4' energy: -33.273 flat angles P-C4'-P energy: -29.034 tors. eta vs tors. theta energy: -43.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -538.229279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.229279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.229279 (E_RNA) where: Base-Base interactions energy: -365.079 where: short stacking energy: -160.639 Base-Backbone interact. energy: 0.363 local terms energy: -173.512962 where: bonds (distance) C4'-P energy: -31.705 bonds (distance) P-C4' energy: -37.525 flat angles C4'-P-C4' energy: -28.891 flat angles P-C4'-P energy: -25.297 tors. eta vs tors. theta energy: -50.094 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: 2 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -390.623594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.623594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.623594 (E_RNA) where: Base-Base interactions energy: -257.394 where: short stacking energy: -114.521 Base-Backbone interact. energy: 1.685 local terms energy: -134.915315 where: bonds (distance) C4'-P energy: -26.990 bonds (distance) P-C4' energy: -31.274 flat angles C4'-P-C4' energy: -35.686 flat angles P-C4'-P energy: -22.232 tors. eta vs tors. theta energy: -18.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -396.103615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.103615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.103615 (E_RNA) where: Base-Base interactions energy: -241.882 where: short stacking energy: -118.400 Base-Backbone interact. energy: -0.872 local terms energy: -153.350553 where: bonds (distance) C4'-P energy: -34.423 bonds (distance) P-C4' energy: -34.567 flat angles C4'-P-C4' energy: -38.181 flat angles P-C4'-P energy: -21.551 tors. eta vs tors. theta energy: -24.629 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: 8, replica: 5 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -206.150821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.150821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.150821 (E_RNA) where: Base-Base interactions energy: -86.167 where: short stacking energy: -70.774 Base-Backbone interact. energy: -1.362 local terms energy: -118.622589 where: bonds (distance) C4'-P energy: -27.826 bonds (distance) P-C4' energy: -35.634 flat angles C4'-P-C4' energy: -33.567 flat angles P-C4'-P energy: -13.358 tors. eta vs tors. theta energy: -8.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -192.371881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.371881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.371881 (E_RNA) where: Base-Base interactions energy: -76.954 where: short stacking energy: -68.526 Base-Backbone interact. energy: 0.221 local terms energy: -115.638941 where: bonds (distance) C4'-P energy: -35.306 bonds (distance) P-C4' energy: -29.487 flat angles C4'-P-C4' energy: -22.258 flat angles P-C4'-P energy: -26.625 tors. eta vs tors. theta energy: -1.963 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: 7 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -177.891962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.891962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.891962 (E_RNA) where: Base-Base interactions energy: -71.140 where: short stacking energy: -51.074 Base-Backbone interact. energy: 0.876 local terms energy: -107.627558 where: bonds (distance) C4'-P energy: -29.403 bonds (distance) P-C4' energy: -33.020 flat angles C4'-P-C4' energy: -30.068 flat angles P-C4'-P energy: -18.135 tors. eta vs tors. theta energy: 2.998 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: 3 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -661.273456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.273456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.273456 (E_RNA) where: Base-Base interactions energy: -460.875 where: short stacking energy: -193.183 Base-Backbone interact. energy: -0.803 local terms energy: -199.595439 where: bonds (distance) C4'-P energy: -33.554 bonds (distance) P-C4' energy: -36.228 flat angles C4'-P-C4' energy: -43.501 flat angles P-C4'-P energy: -24.062 tors. eta vs tors. theta energy: -62.250 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: 2, replica: 10 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -618.388862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.388862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.388862 (E_RNA) where: Base-Base interactions energy: -431.190 where: short stacking energy: -185.620 Base-Backbone interact. energy: -1.012 local terms energy: -186.186687 where: bonds (distance) C4'-P energy: -28.433 bonds (distance) P-C4' energy: -39.714 flat angles C4'-P-C4' energy: -39.242 flat angles P-C4'-P energy: -22.984 tors. eta vs tors. theta energy: -55.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -548.084853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.084853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.084853 (E_RNA) where: Base-Base interactions energy: -358.511 where: short stacking energy: -168.182 Base-Backbone interact. energy: 0.031 local terms energy: -189.604900 where: bonds (distance) C4'-P energy: -35.083 bonds (distance) P-C4' energy: -37.676 flat angles C4'-P-C4' energy: -40.443 flat angles P-C4'-P energy: -25.906 tors. eta vs tors. theta energy: -50.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -579.585761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.585761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.585761 (E_RNA) where: Base-Base interactions energy: -396.615 where: short stacking energy: -167.024 Base-Backbone interact. energy: -1.788 local terms energy: -181.182252 where: bonds (distance) C4'-P energy: -31.729 bonds (distance) P-C4' energy: -39.244 flat angles C4'-P-C4' energy: -37.185 flat angles P-C4'-P energy: -24.624 tors. eta vs tors. theta energy: -48.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -524.224930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.224930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.224930 (E_RNA) where: Base-Base interactions energy: -347.319 where: short stacking energy: -147.962 Base-Backbone interact. energy: -1.390 local terms energy: -175.516093 where: bonds (distance) C4'-P energy: -32.049 bonds (distance) P-C4' energy: -38.249 flat angles C4'-P-C4' energy: -36.339 flat angles P-C4'-P energy: -28.472 tors. eta vs tors. theta energy: -40.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -424.414305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.414305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.414305 (E_RNA) where: Base-Base interactions energy: -266.042 where: short stacking energy: -118.587 Base-Backbone interact. energy: -0.413 local terms energy: -157.959126 where: bonds (distance) C4'-P energy: -36.029 bonds (distance) P-C4' energy: -35.741 flat angles C4'-P-C4' energy: -34.458 flat angles P-C4'-P energy: -28.050 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: 7, replica: 9 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -359.817573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.817573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.817573 (E_RNA) where: Base-Base interactions energy: -199.638 where: short stacking energy: -98.700 Base-Backbone interact. energy: -0.507 local terms energy: -159.672307 where: bonds (distance) C4'-P energy: -32.964 bonds (distance) P-C4' energy: -39.090 flat angles C4'-P-C4' energy: -34.276 flat angles P-C4'-P energy: -32.916 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: 8, replica: 5 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -185.595654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.595654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.595654 (E_RNA) where: Base-Base interactions energy: -55.087 where: short stacking energy: -54.146 Base-Backbone interact. energy: 0.060 local terms energy: -130.568176 where: bonds (distance) C4'-P energy: -30.731 bonds (distance) P-C4' energy: -38.993 flat angles C4'-P-C4' energy: -34.186 flat angles P-C4'-P energy: -18.418 tors. eta vs tors. theta energy: -8.240 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: 7 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -199.292444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.292444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.292444 (E_RNA) where: Base-Base interactions energy: -86.780 where: short stacking energy: -58.898 Base-Backbone interact. energy: -0.909 local terms energy: -111.603336 where: bonds (distance) C4'-P energy: -30.918 bonds (distance) P-C4' energy: -32.821 flat angles C4'-P-C4' energy: -27.141 flat angles P-C4'-P energy: -22.305 tors. eta vs tors. theta energy: 1.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -167.106862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.106862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.106862 (E_RNA) where: Base-Base interactions energy: -56.977 where: short stacking energy: -43.729 Base-Backbone interact. energy: -1.773 local terms energy: -108.356307 where: bonds (distance) C4'-P energy: -37.988 bonds (distance) P-C4' energy: -33.499 flat angles C4'-P-C4' energy: -21.750 flat angles P-C4'-P energy: -17.161 tors. eta vs tors. theta energy: 2.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -663.957988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.957988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.957988 (E_RNA) where: Base-Base interactions energy: -454.416 where: short stacking energy: -194.748 Base-Backbone interact. energy: -0.246 local terms energy: -209.296063 where: bonds (distance) C4'-P energy: -40.808 bonds (distance) P-C4' energy: -39.053 flat angles C4'-P-C4' energy: -44.078 flat angles P-C4'-P energy: -24.617 tors. eta vs tors. theta energy: -60.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -600.151698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.151698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.151698 (E_RNA) where: Base-Base interactions energy: -416.635 where: short stacking energy: -188.889 Base-Backbone interact. energy: -0.189 local terms energy: -183.327231 where: bonds (distance) C4'-P energy: -28.927 bonds (distance) P-C4' energy: -35.248 flat angles C4'-P-C4' energy: -35.096 flat angles P-C4'-P energy: -27.440 tors. eta vs tors. theta energy: -56.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -566.820453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.820453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.820453 (E_RNA) where: Base-Base interactions energy: -387.698 where: short stacking energy: -185.072 Base-Backbone interact. energy: -0.093 local terms energy: -179.029135 where: bonds (distance) C4'-P energy: -31.238 bonds (distance) P-C4' energy: -25.865 flat angles C4'-P-C4' energy: -46.294 flat angles P-C4'-P energy: -22.334 tors. eta vs tors. theta energy: -53.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -577.043824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.043824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.043824 (E_RNA) where: Base-Base interactions energy: -388.330 where: short stacking energy: -165.284 Base-Backbone interact. energy: -0.489 local terms energy: -188.225432 where: bonds (distance) C4'-P energy: -32.537 bonds (distance) P-C4' energy: -35.642 flat angles C4'-P-C4' energy: -39.878 flat angles P-C4'-P energy: -30.170 tors. eta vs tors. theta energy: -49.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -520.329906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.329906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.329906 (E_RNA) where: Base-Base interactions energy: -363.040 where: short stacking energy: -152.762 Base-Backbone interact. energy: -0.041 local terms energy: -157.248922 where: bonds (distance) C4'-P energy: -38.438 bonds (distance) P-C4' energy: -33.819 flat angles C4'-P-C4' energy: -34.518 flat angles P-C4'-P energy: -11.301 tors. eta vs tors. theta energy: -39.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -431.788366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.788366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.788366 (E_RNA) where: Base-Base interactions energy: -282.749 where: short stacking energy: -116.847 Base-Backbone interact. energy: -0.634 local terms energy: -148.405090 where: bonds (distance) C4'-P energy: -30.343 bonds (distance) P-C4' energy: -37.942 flat angles C4'-P-C4' energy: -33.342 flat angles P-C4'-P energy: -14.394 tors. eta vs tors. theta energy: -32.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -375.816785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.816785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.816785 (E_RNA) where: Base-Base interactions energy: -249.831 where: short stacking energy: -112.062 Base-Backbone interact. energy: 0.865 local terms energy: -126.850268 where: bonds (distance) C4'-P energy: -29.440 bonds (distance) P-C4' energy: -33.685 flat angles C4'-P-C4' energy: -31.809 flat angles P-C4'-P energy: -17.064 tors. eta vs tors. theta energy: -14.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -186.375029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.375029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.375029 (E_RNA) where: Base-Base interactions energy: -77.000 where: short stacking energy: -59.963 Base-Backbone interact. energy: -0.471 local terms energy: -108.903255 where: bonds (distance) C4'-P energy: -28.413 bonds (distance) P-C4' energy: -36.200 flat angles C4'-P-C4' energy: -25.386 flat angles P-C4'-P energy: -19.198 tors. eta vs tors. theta energy: 0.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -194.868526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.868526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.868526 (E_RNA) where: Base-Base interactions energy: -98.203 where: short stacking energy: -81.037 Base-Backbone interact. energy: 0.056 local terms energy: -96.720923 where: bonds (distance) C4'-P energy: -32.651 bonds (distance) P-C4' energy: -20.333 flat angles C4'-P-C4' energy: -20.425 flat angles P-C4'-P energy: -20.377 tors. eta vs tors. theta energy: -2.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -163.971148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.971148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.971148 (E_RNA) where: Base-Base interactions energy: -69.198 where: short stacking energy: -57.365 Base-Backbone interact. energy: 1.849 local terms energy: -96.622211 where: bonds (distance) C4'-P energy: -22.588 bonds (distance) P-C4' energy: -34.085 flat angles C4'-P-C4' energy: -15.940 flat angles P-C4'-P energy: -17.640 tors. eta vs tors. theta energy: -6.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -653.998001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.998001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.998001 (E_RNA) where: Base-Base interactions energy: -445.125 where: short stacking energy: -188.931 Base-Backbone interact. energy: -1.671 local terms energy: -207.202197 where: bonds (distance) C4'-P energy: -33.558 bonds (distance) P-C4' energy: -43.806 flat angles C4'-P-C4' energy: -41.777 flat angles P-C4'-P energy: -24.766 tors. eta vs tors. theta energy: -63.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -615.597342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.597342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.597342 (E_RNA) where: Base-Base interactions energy: -414.188 where: short stacking energy: -180.782 Base-Backbone interact. energy: 0.064 local terms energy: -201.473227 where: bonds (distance) C4'-P energy: -35.553 bonds (distance) P-C4' energy: -37.487 flat angles C4'-P-C4' energy: -44.767 flat angles P-C4'-P energy: -28.667 tors. eta vs tors. theta energy: -55.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -575.783143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.783143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.783143 (E_RNA) where: Base-Base interactions energy: -398.271 where: short stacking energy: -157.066 Base-Backbone interact. energy: -0.843 local terms energy: -176.669770 where: bonds (distance) C4'-P energy: -34.604 bonds (distance) P-C4' energy: -38.303 flat angles C4'-P-C4' energy: -40.464 flat angles P-C4'-P energy: -19.673 tors. eta vs tors. theta energy: -43.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -562.364431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.364431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.364431 (E_RNA) where: Base-Base interactions energy: -361.180 where: short stacking energy: -181.833 Base-Backbone interact. energy: -0.204 local terms energy: -200.980141 where: bonds (distance) C4'-P energy: -38.039 bonds (distance) P-C4' energy: -40.986 flat angles C4'-P-C4' energy: -38.958 flat angles P-C4'-P energy: -29.897 tors. eta vs tors. theta energy: -53.101 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: 4 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -530.105628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.105628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.105628 (E_RNA) where: Base-Base interactions energy: -351.985 where: short stacking energy: -154.704 Base-Backbone interact. energy: -1.910 local terms energy: -176.210613 where: bonds (distance) C4'-P energy: -30.824 bonds (distance) P-C4' energy: -39.139 flat angles C4'-P-C4' energy: -35.417 flat angles P-C4'-P energy: -28.747 tors. eta vs tors. theta energy: -42.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -425.651182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.651182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.651182 (E_RNA) where: Base-Base interactions energy: -278.892 where: short stacking energy: -131.555 Base-Backbone interact. energy: 0.569 local terms energy: -147.328573 where: bonds (distance) C4'-P energy: -18.921 bonds (distance) P-C4' energy: -29.280 flat angles C4'-P-C4' energy: -39.435 flat angles P-C4'-P energy: -25.550 tors. eta vs tors. theta energy: -34.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -420.328883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.328883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.328883 (E_RNA) where: Base-Base interactions energy: -266.477 where: short stacking energy: -116.460 Base-Backbone interact. energy: -1.264 local terms energy: -152.587909 where: bonds (distance) C4'-P energy: -36.611 bonds (distance) P-C4' energy: -32.319 flat angles C4'-P-C4' energy: -36.765 flat angles P-C4'-P energy: -19.812 tors. eta vs tors. theta energy: -27.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -184.809721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.809721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.809721 (E_RNA) where: Base-Base interactions energy: -68.171 where: short stacking energy: -55.340 Base-Backbone interact. energy: -0.476 local terms energy: -116.162874 where: bonds (distance) C4'-P energy: -35.889 bonds (distance) P-C4' energy: -33.801 flat angles C4'-P-C4' energy: -25.337 flat angles P-C4'-P energy: -27.272 tors. eta vs tors. theta energy: 6.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -184.636293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.636293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.636293 (E_RNA) where: Base-Base interactions energy: -75.318 where: short stacking energy: -68.259 Base-Backbone interact. energy: -0.858 local terms energy: -108.460433 where: bonds (distance) C4'-P energy: -34.137 bonds (distance) P-C4' energy: -36.426 flat angles C4'-P-C4' energy: -23.581 flat angles P-C4'-P energy: -9.712 tors. eta vs tors. theta energy: -4.604 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: 8 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -167.524223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.524223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.524223 (E_RNA) where: Base-Base interactions energy: -67.296 where: short stacking energy: -62.064 Base-Backbone interact. energy: 0.715 local terms energy: -100.943101 where: bonds (distance) C4'-P energy: -32.964 bonds (distance) P-C4' energy: -32.577 flat angles C4'-P-C4' energy: -29.776 flat angles P-C4'-P energy: -11.735 tors. eta vs tors. theta energy: 6.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -653.729038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.729038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.729038 (E_RNA) where: Base-Base interactions energy: -452.525 where: short stacking energy: -189.242 Base-Backbone interact. energy: -0.741 local terms energy: -200.463066 where: bonds (distance) C4'-P energy: -39.548 bonds (distance) P-C4' energy: -35.279 flat angles C4'-P-C4' energy: -43.973 flat angles P-C4'-P energy: -24.523 tors. eta vs tors. theta energy: -57.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -613.773789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.773789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.773789 (E_RNA) where: Base-Base interactions energy: -404.304 where: short stacking energy: -179.735 Base-Backbone interact. energy: -0.862 local terms energy: -208.608043 where: bonds (distance) C4'-P energy: -46.161 bonds (distance) P-C4' energy: -41.173 flat angles C4'-P-C4' energy: -41.279 flat angles P-C4'-P energy: -23.207 tors. eta vs tors. theta energy: -56.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -577.115892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.115892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.115892 (E_RNA) where: Base-Base interactions energy: -396.141 where: short stacking energy: -170.747 Base-Backbone interact. energy: 0.192 local terms energy: -181.166730 where: bonds (distance) C4'-P energy: -33.969 bonds (distance) P-C4' energy: -32.097 flat angles C4'-P-C4' energy: -41.016 flat angles P-C4'-P energy: -26.941 tors. eta vs tors. theta energy: -47.143 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: 4, replica: 1 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -536.431922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.431922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.431922 (E_RNA) where: Base-Base interactions energy: -340.903 where: short stacking energy: -148.878 Base-Backbone interact. energy: -0.532 local terms energy: -194.997416 where: bonds (distance) C4'-P energy: -37.487 bonds (distance) P-C4' energy: -39.850 flat angles C4'-P-C4' energy: -42.013 flat angles P-C4'-P energy: -27.230 tors. eta vs tors. theta energy: -48.417 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: 4 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -531.004133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.004133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.004133 (E_RNA) where: Base-Base interactions energy: -359.758 where: short stacking energy: -151.414 Base-Backbone interact. energy: -1.964 local terms energy: -169.282023 where: bonds (distance) C4'-P energy: -36.454 bonds (distance) P-C4' energy: -35.680 flat angles C4'-P-C4' energy: -32.778 flat angles P-C4'-P energy: -22.533 tors. eta vs tors. theta energy: -41.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -446.464164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.464164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.464164 (E_RNA) where: Base-Base interactions energy: -286.957 where: short stacking energy: -125.772 Base-Backbone interact. energy: -1.166 local terms energy: -158.341188 where: bonds (distance) C4'-P energy: -38.162 bonds (distance) P-C4' energy: -30.820 flat angles C4'-P-C4' energy: -35.837 flat angles P-C4'-P energy: -23.708 tors. eta vs tors. theta energy: -29.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -407.868906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.868906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.868906 (E_RNA) where: Base-Base interactions energy: -260.683 where: short stacking energy: -125.400 Base-Backbone interact. energy: 0.397 local terms energy: -147.582927 where: bonds (distance) C4'-P energy: -26.807 bonds (distance) P-C4' energy: -40.573 flat angles C4'-P-C4' energy: -28.804 flat angles P-C4'-P energy: -22.968 tors. eta vs tors. theta energy: -28.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -194.551224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.551224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.551224 (E_RNA) where: Base-Base interactions energy: -68.599 where: short stacking energy: -65.303 Base-Backbone interact. energy: -0.624 local terms energy: -125.328141 where: bonds (distance) C4'-P energy: -34.122 bonds (distance) P-C4' energy: -40.347 flat angles C4'-P-C4' energy: -30.796 flat angles P-C4'-P energy: -16.430 tors. eta vs tors. theta energy: -3.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -178.825542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.825542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.825542 (E_RNA) where: Base-Base interactions energy: -77.900 where: short stacking energy: -76.905 Base-Backbone interact. energy: 2.762 local terms energy: -103.687887 where: bonds (distance) C4'-P energy: -22.284 bonds (distance) P-C4' energy: -32.744 flat angles C4'-P-C4' energy: -23.438 flat angles P-C4'-P energy: -17.363 tors. eta vs tors. theta energy: -7.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -160.713587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.713587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.713587 (E_RNA) where: Base-Base interactions energy: -52.978 where: short stacking energy: -45.057 Base-Backbone interact. energy: -0.799 local terms energy: -106.936203 where: bonds (distance) C4'-P energy: -32.114 bonds (distance) P-C4' energy: -31.191 flat angles C4'-P-C4' energy: -33.942 flat angles P-C4'-P energy: -14.506 tors. eta vs tors. theta energy: 4.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -657.753558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.753558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.753558 (E_RNA) where: Base-Base interactions energy: -449.661 where: short stacking energy: -192.201 Base-Backbone interact. energy: -0.422 local terms energy: -207.671124 where: bonds (distance) C4'-P energy: -39.364 bonds (distance) P-C4' energy: -41.176 flat angles C4'-P-C4' energy: -44.154 flat angles P-C4'-P energy: -24.565 tors. eta vs tors. theta energy: -58.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -598.121362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.121362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.121362 (E_RNA) where: Base-Base interactions energy: -406.378 where: short stacking energy: -180.772 Base-Backbone interact. energy: -1.046 local terms energy: -190.697379 where: bonds (distance) C4'-P energy: -37.895 bonds (distance) P-C4' energy: -39.244 flat angles C4'-P-C4' energy: -40.951 flat angles P-C4'-P energy: -24.450 tors. eta vs tors. theta energy: -48.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -560.003079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.003079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.003079 (E_RNA) where: Base-Base interactions energy: -374.360 where: short stacking energy: -159.731 Base-Backbone interact. energy: -0.660 local terms energy: -184.982758 where: bonds (distance) C4'-P energy: -38.055 bonds (distance) P-C4' energy: -31.557 flat angles C4'-P-C4' energy: -38.783 flat angles P-C4'-P energy: -26.317 tors. eta vs tors. theta energy: -50.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -545.863615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.863615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.863615 (E_RNA) where: Base-Base interactions energy: -360.031 where: short stacking energy: -164.664 Base-Backbone interact. energy: -0.676 local terms energy: -185.157217 where: bonds (distance) C4'-P energy: -41.201 bonds (distance) P-C4' energy: -35.911 flat angles C4'-P-C4' energy: -40.396 flat angles P-C4'-P energy: -23.435 tors. eta vs tors. theta energy: -44.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -461.911494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.911494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.911494 (E_RNA) where: Base-Base interactions energy: -299.595 where: short stacking energy: -133.038 Base-Backbone interact. energy: 0.704 local terms energy: -163.020448 where: bonds (distance) C4'-P energy: -31.552 bonds (distance) P-C4' energy: -36.927 flat angles C4'-P-C4' energy: -40.525 flat angles P-C4'-P energy: -27.203 tors. eta vs tors. theta energy: -26.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -519.715892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.715892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.715892 (E_RNA) where: Base-Base interactions energy: -344.339 where: short stacking energy: -148.946 Base-Backbone interact. energy: -0.332 local terms energy: -175.044537 where: bonds (distance) C4'-P energy: -36.632 bonds (distance) P-C4' energy: -36.319 flat angles C4'-P-C4' energy: -38.724 flat angles P-C4'-P energy: -22.995 tors. eta vs tors. theta energy: -40.374 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: 9 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -409.823380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.823380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.823380 (E_RNA) where: Base-Base interactions energy: -263.652 where: short stacking energy: -119.337 Base-Backbone interact. energy: -1.189 local terms energy: -144.982429 where: bonds (distance) C4'-P energy: -30.830 bonds (distance) P-C4' energy: -30.840 flat angles C4'-P-C4' energy: -35.534 flat angles P-C4'-P energy: -12.534 tors. eta vs tors. theta energy: -35.245 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: 5 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -207.997672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.997672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.997672 (E_RNA) where: Base-Base interactions energy: -89.430 where: short stacking energy: -61.476 Base-Backbone interact. energy: 0.237 local terms energy: -118.804578 where: bonds (distance) C4'-P energy: -28.378 bonds (distance) P-C4' energy: -29.246 flat angles C4'-P-C4' energy: -33.281 flat angles P-C4'-P energy: -19.694 tors. eta vs tors. theta energy: -8.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -175.539431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.539431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.539431 (E_RNA) where: Base-Base interactions energy: -61.019 where: short stacking energy: -50.047 Base-Backbone interact. energy: -0.322 local terms energy: -114.197965 where: bonds (distance) C4'-P energy: -32.151 bonds (distance) P-C4' energy: -28.660 flat angles C4'-P-C4' energy: -38.614 flat angles P-C4'-P energy: -15.797 tors. eta vs tors. theta energy: 1.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -165.729468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.729468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.729468 (E_RNA) where: Base-Base interactions energy: -62.825 where: short stacking energy: -52.394 Base-Backbone interact. energy: -0.222 local terms energy: -102.682225 where: bonds (distance) C4'-P energy: -33.630 bonds (distance) P-C4' energy: -33.959 flat angles C4'-P-C4' energy: -22.568 flat angles P-C4'-P energy: -9.306 tors. eta vs tors. theta energy: -3.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -651.402271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.402271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.402271 (E_RNA) where: Base-Base interactions energy: -449.935 where: short stacking energy: -192.331 Base-Backbone interact. energy: -0.330 local terms energy: -201.136912 where: bonds (distance) C4'-P energy: -39.095 bonds (distance) P-C4' energy: -35.534 flat angles C4'-P-C4' energy: -40.204 flat angles P-C4'-P energy: -30.843 tors. eta vs tors. theta energy: -55.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -590.032139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.032139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.032139 (E_RNA) where: Base-Base interactions energy: -388.767 where: short stacking energy: -171.865 Base-Backbone interact. energy: -0.921 local terms energy: -200.343725 where: bonds (distance) C4'-P energy: -36.969 bonds (distance) P-C4' energy: -36.693 flat angles C4'-P-C4' energy: -42.560 flat angles P-C4'-P energy: -35.779 tors. eta vs tors. theta energy: -48.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -585.942002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.942002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.942002 (E_RNA) where: Base-Base interactions energy: -402.970 where: short stacking energy: -176.348 Base-Backbone interact. energy: -1.167 local terms energy: -181.804334 where: bonds (distance) C4'-P energy: -37.929 bonds (distance) P-C4' energy: -31.310 flat angles C4'-P-C4' energy: -37.523 flat angles P-C4'-P energy: -28.245 tors. eta vs tors. theta energy: -46.798 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: 2 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -509.497941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.497941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.497941 (E_RNA) where: Base-Base interactions energy: -342.780 where: short stacking energy: -146.655 Base-Backbone interact. energy: -0.185 local terms energy: -166.532928 where: bonds (distance) C4'-P energy: -28.692 bonds (distance) P-C4' energy: -42.325 flat angles C4'-P-C4' energy: -40.130 flat angles P-C4'-P energy: -20.910 tors. eta vs tors. theta energy: -34.475 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: 1 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -510.906048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.906048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.906048 (E_RNA) where: Base-Base interactions energy: -338.737 where: short stacking energy: -148.578 Base-Backbone interact. energy: 0.545 local terms energy: -172.713796 where: bonds (distance) C4'-P energy: -41.558 bonds (distance) P-C4' energy: -31.690 flat angles C4'-P-C4' energy: -39.434 flat angles P-C4'-P energy: -22.529 tors. eta vs tors. theta energy: -37.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -488.384159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.384159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.384159 (E_RNA) where: Base-Base interactions energy: -334.493 where: short stacking energy: -146.347 Base-Backbone interact. energy: -0.865 local terms energy: -153.026338 where: bonds (distance) C4'-P energy: -27.285 bonds (distance) P-C4' energy: -39.883 flat angles C4'-P-C4' energy: -31.028 flat angles P-C4'-P energy: -15.311 tors. eta vs tors. theta energy: -39.519 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: 9 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -434.449359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.449359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.449359 (E_RNA) where: Base-Base interactions energy: -274.060 where: short stacking energy: -126.787 Base-Backbone interact. energy: -0.328 local terms energy: -160.060874 where: bonds (distance) C4'-P energy: -33.905 bonds (distance) P-C4' energy: -30.925 flat angles C4'-P-C4' energy: -35.114 flat angles P-C4'-P energy: -23.331 tors. eta vs tors. theta energy: -36.786 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: 5 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -212.266423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.266423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.266423 (E_RNA) where: Base-Base interactions energy: -89.827 where: short stacking energy: -81.391 Base-Backbone interact. energy: 0.362 local terms energy: -122.801278 where: bonds (distance) C4'-P energy: -25.376 bonds (distance) P-C4' energy: -34.442 flat angles C4'-P-C4' energy: -37.927 flat angles P-C4'-P energy: -9.694 tors. eta vs tors. theta energy: -15.363 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: 7 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -193.703280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.703280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.703280 (E_RNA) where: Base-Base interactions energy: -73.832 where: short stacking energy: -67.708 Base-Backbone interact. energy: -0.104 local terms energy: -119.767271 where: bonds (distance) C4'-P energy: -18.287 bonds (distance) P-C4' energy: -42.268 flat angles C4'-P-C4' energy: -29.211 flat angles P-C4'-P energy: -25.528 tors. eta vs tors. theta energy: -4.473 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: 8 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -172.126540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.126540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.126540 (E_RNA) where: Base-Base interactions energy: -73.836 where: short stacking energy: -59.308 Base-Backbone interact. energy: 1.301 local terms energy: -99.590761 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -21.653 flat angles C4'-P-C4' energy: -30.056 flat angles P-C4'-P energy: -21.808 tors. eta vs tors. theta energy: 0.037 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: 6 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -594.796235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.796235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.796235 (E_RNA) where: Base-Base interactions energy: -409.907 where: short stacking energy: -178.483 Base-Backbone interact. energy: -0.305 local terms energy: -184.584411 where: bonds (distance) C4'-P energy: -38.087 bonds (distance) P-C4' energy: -39.491 flat angles C4'-P-C4' energy: -39.040 flat angles P-C4'-P energy: -24.673 tors. eta vs tors. theta energy: -43.293 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: 3 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -652.066880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.066880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.066880 (E_RNA) where: Base-Base interactions energy: -445.796 where: short stacking energy: -197.921 Base-Backbone interact. energy: -2.004 local terms energy: -204.267377 where: bonds (distance) C4'-P energy: -36.706 bonds (distance) P-C4' energy: -39.849 flat angles C4'-P-C4' energy: -40.301 flat angles P-C4'-P energy: -29.009 tors. eta vs tors. theta energy: -58.402 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: 10 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -612.272522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.272522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.272522 (E_RNA) where: Base-Base interactions energy: -418.682 where: short stacking energy: -186.292 Base-Backbone interact. energy: -0.122 local terms energy: -193.468582 where: bonds (distance) C4'-P energy: -35.241 bonds (distance) P-C4' energy: -32.322 flat angles C4'-P-C4' energy: -41.911 flat angles P-C4'-P energy: -28.839 tors. eta vs tors. theta energy: -55.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -511.568315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.568315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.568315 (E_RNA) where: Base-Base interactions energy: -353.710 where: short stacking energy: -159.962 Base-Backbone interact. energy: 0.058 local terms energy: -157.915494 where: bonds (distance) C4'-P energy: -31.752 bonds (distance) P-C4' energy: -31.332 flat angles C4'-P-C4' energy: -39.011 flat angles P-C4'-P energy: -20.601 tors. eta vs tors. theta energy: -35.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -518.767094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.767094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.767094 (E_RNA) where: Base-Base interactions energy: -341.799 where: short stacking energy: -148.015 Base-Backbone interact. energy: -0.588 local terms energy: -176.380108 where: bonds (distance) C4'-P energy: -41.595 bonds (distance) P-C4' energy: -40.825 flat angles C4'-P-C4' energy: -29.730 flat angles P-C4'-P energy: -23.593 tors. eta vs tors. theta energy: -40.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -487.776227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.776227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.776227 (E_RNA) where: Base-Base interactions energy: -329.128 where: short stacking energy: -137.694 Base-Backbone interact. energy: -2.185 local terms energy: -156.463316 where: bonds (distance) C4'-P energy: -28.313 bonds (distance) P-C4' energy: -28.564 flat angles C4'-P-C4' energy: -37.366 flat angles P-C4'-P energy: -26.668 tors. eta vs tors. theta energy: -35.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -406.739253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.739253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.739253 (E_RNA) where: Base-Base interactions energy: -265.474 where: short stacking energy: -126.264 Base-Backbone interact. energy: -1.386 local terms energy: -139.878958 where: bonds (distance) C4'-P energy: -24.573 bonds (distance) P-C4' energy: -39.461 flat angles C4'-P-C4' energy: -28.651 flat angles P-C4'-P energy: -16.966 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: 8, replica: 5 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -200.835294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.835294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.835294 (E_RNA) where: Base-Base interactions energy: -91.150 where: short stacking energy: -60.576 Base-Backbone interact. energy: -1.229 local terms energy: -108.455343 where: bonds (distance) C4'-P energy: -20.971 bonds (distance) P-C4' energy: -38.261 flat angles C4'-P-C4' energy: -28.824 flat angles P-C4'-P energy: -21.920 tors. eta vs tors. theta energy: 1.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -184.842490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.842490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.842490 (E_RNA) where: Base-Base interactions energy: -67.988 where: short stacking energy: -58.655 Base-Backbone interact. energy: -1.205 local terms energy: -115.650063 where: bonds (distance) C4'-P energy: -30.647 bonds (distance) P-C4' energy: -32.778 flat angles C4'-P-C4' energy: -25.014 flat angles P-C4'-P energy: -26.386 tors. eta vs tors. theta energy: -0.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -169.103501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.103501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.103501 (E_RNA) where: Base-Base interactions energy: -61.394 where: short stacking energy: -60.037 Base-Backbone interact. energy: 1.328 local terms energy: -109.037697 where: bonds (distance) C4'-P energy: -24.222 bonds (distance) P-C4' energy: -34.673 flat angles C4'-P-C4' energy: -34.896 flat angles P-C4'-P energy: -18.710 tors. eta vs tors. theta energy: 3.463 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: 1, replica: 6 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -578.429586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.429586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.429586 (E_RNA) where: Base-Base interactions energy: -375.943 where: short stacking energy: -187.825 Base-Backbone interact. energy: -0.456 local terms energy: -202.030137 where: bonds (distance) C4'-P energy: -35.518 bonds (distance) P-C4' energy: -39.152 flat angles C4'-P-C4' energy: -47.253 flat angles P-C4'-P energy: -29.117 tors. eta vs tors. theta energy: -50.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -655.519248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.519248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.519248 (E_RNA) where: Base-Base interactions energy: -451.750 where: short stacking energy: -190.679 Base-Backbone interact. energy: -1.429 local terms energy: -202.340274 where: bonds (distance) C4'-P energy: -34.655 bonds (distance) P-C4' energy: -39.551 flat angles C4'-P-C4' energy: -40.746 flat angles P-C4'-P energy: -24.606 tors. eta vs tors. theta energy: -62.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -604.548865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.548865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.548865 (E_RNA) where: Base-Base interactions energy: -413.142 where: short stacking energy: -191.027 Base-Backbone interact. energy: -0.068 local terms energy: -191.338988 where: bonds (distance) C4'-P energy: -31.207 bonds (distance) P-C4' energy: -40.943 flat angles C4'-P-C4' energy: -36.341 flat angles P-C4'-P energy: -25.578 tors. eta vs tors. theta energy: -57.271 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: 4, replica: 4 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -548.903410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.903410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.903410 (E_RNA) where: Base-Base interactions energy: -369.468 where: short stacking energy: -161.908 Base-Backbone interact. energy: -1.354 local terms energy: -178.081053 where: bonds (distance) C4'-P energy: -35.272 bonds (distance) P-C4' energy: -39.683 flat angles C4'-P-C4' energy: -41.104 flat angles P-C4'-P energy: -17.169 tors. eta vs tors. theta energy: -44.853 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: 65 Temperature: 1.100000 Total energy: -489.748909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.748909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.748909 (E_RNA) where: Base-Base interactions energy: -325.929 where: short stacking energy: -155.314 Base-Backbone interact. energy: -0.781 local terms energy: -163.038827 where: bonds (distance) C4'-P energy: -32.752 bonds (distance) P-C4' energy: -31.831 flat angles C4'-P-C4' energy: -36.562 flat angles P-C4'-P energy: -20.194 tors. eta vs tors. theta energy: -41.700 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: 1 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -478.611145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.611145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.611145 (E_RNA) where: Base-Base interactions energy: -320.391 where: short stacking energy: -151.986 Base-Backbone interact. energy: 4.405 local terms energy: -162.625098 where: bonds (distance) C4'-P energy: -31.063 bonds (distance) P-C4' energy: -28.137 flat angles C4'-P-C4' energy: -36.330 flat angles P-C4'-P energy: -26.950 tors. eta vs tors. theta energy: -40.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -392.888957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.888957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.888957 (E_RNA) where: Base-Base interactions energy: -252.667 where: short stacking energy: -118.296 Base-Backbone interact. energy: -2.131 local terms energy: -138.090778 where: bonds (distance) C4'-P energy: -26.617 bonds (distance) P-C4' energy: -33.348 flat angles C4'-P-C4' energy: -34.293 flat angles P-C4'-P energy: -24.812 tors. eta vs tors. theta energy: -19.021 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: 8 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -186.127780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.127780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.127780 (E_RNA) where: Base-Base interactions energy: -71.603 where: short stacking energy: -62.623 Base-Backbone interact. energy: 3.359 local terms energy: -117.884309 where: bonds (distance) C4'-P energy: -30.674 bonds (distance) P-C4' energy: -32.137 flat angles C4'-P-C4' energy: -26.277 flat angles P-C4'-P energy: -19.299 tors. eta vs tors. theta energy: -9.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -195.847692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.847692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.847692 (E_RNA) where: Base-Base interactions energy: -80.734 where: short stacking energy: -60.741 Base-Backbone interact. energy: -1.492 local terms energy: -113.621760 where: bonds (distance) C4'-P energy: -29.593 bonds (distance) P-C4' energy: -31.229 flat angles C4'-P-C4' energy: -34.045 flat angles P-C4'-P energy: -14.821 tors. eta vs tors. theta energy: -3.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -163.059057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.059057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.059057 (E_RNA) where: Base-Base interactions energy: -70.505 where: short stacking energy: -60.042 Base-Backbone interact. energy: 0.622 local terms energy: -93.175685 where: bonds (distance) C4'-P energy: -25.358 bonds (distance) P-C4' energy: -26.000 flat angles C4'-P-C4' energy: -31.907 flat angles P-C4'-P energy: -8.759 tors. eta vs tors. theta energy: -1.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -649.963252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.963252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.963252 (E_RNA) where: Base-Base interactions energy: -444.181 where: short stacking energy: -185.684 Base-Backbone interact. energy: -0.474 local terms energy: -205.308289 where: bonds (distance) C4'-P energy: -40.544 bonds (distance) P-C4' energy: -42.603 flat angles C4'-P-C4' energy: -40.371 flat angles P-C4'-P energy: -23.123 tors. eta vs tors. theta energy: -58.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -578.966129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.966129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.966129 (E_RNA) where: Base-Base interactions energy: -381.948 where: short stacking energy: -181.859 Base-Backbone interact. energy: -1.620 local terms energy: -195.398497 where: bonds (distance) C4'-P energy: -40.301 bonds (distance) P-C4' energy: -42.127 flat angles C4'-P-C4' energy: -39.099 flat angles P-C4'-P energy: -23.120 tors. eta vs tors. theta energy: -50.751 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: 10 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -604.701494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.701494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.701494 (E_RNA) where: Base-Base interactions energy: -410.772 where: short stacking energy: -182.824 Base-Backbone interact. energy: -0.540 local terms energy: -193.389997 where: bonds (distance) C4'-P energy: -40.846 bonds (distance) P-C4' energy: -33.146 flat angles C4'-P-C4' energy: -38.610 flat angles P-C4'-P energy: -23.415 tors. eta vs tors. theta energy: -57.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -545.605874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.605874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.605874 (E_RNA) where: Base-Base interactions energy: -375.149 where: short stacking energy: -148.361 Base-Backbone interact. energy: -0.627 local terms energy: -169.829926 where: bonds (distance) C4'-P energy: -30.782 bonds (distance) P-C4' energy: -36.672 flat angles C4'-P-C4' energy: -35.287 flat angles P-C4'-P energy: -28.798 tors. eta vs tors. theta energy: -38.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -517.654520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.654520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.654520 (E_RNA) where: Base-Base interactions energy: -350.978 where: short stacking energy: -162.584 Base-Backbone interact. energy: -0.923 local terms energy: -165.753625 where: bonds (distance) C4'-P energy: -35.191 bonds (distance) P-C4' energy: -30.753 flat angles C4'-P-C4' energy: -35.378 flat angles P-C4'-P energy: -22.915 tors. eta vs tors. theta energy: -41.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -468.733963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.733963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.733963 (E_RNA) where: Base-Base interactions energy: -307.891 where: short stacking energy: -129.409 Base-Backbone interact. energy: 1.512 local terms energy: -162.355426 where: bonds (distance) C4'-P energy: -38.657 bonds (distance) P-C4' energy: -34.219 flat angles C4'-P-C4' energy: -39.651 flat angles P-C4'-P energy: -21.052 tors. eta vs tors. theta energy: -28.776 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: 9 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -414.062707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.062707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.062707 (E_RNA) where: Base-Base interactions energy: -277.620 where: short stacking energy: -126.720 Base-Backbone interact. energy: -2.281 local terms energy: -134.161755 where: bonds (distance) C4'-P energy: -17.745 bonds (distance) P-C4' energy: -32.390 flat angles C4'-P-C4' energy: -34.583 flat angles P-C4'-P energy: -17.863 tors. eta vs tors. theta energy: -31.581 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: 8 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -193.353395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.353395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.353395 (E_RNA) where: Base-Base interactions energy: -70.561 where: short stacking energy: -67.572 Base-Backbone interact. energy: -0.324 local terms energy: -122.468783 where: bonds (distance) C4'-P energy: -29.935 bonds (distance) P-C4' energy: -32.507 flat angles C4'-P-C4' energy: -31.735 flat angles P-C4'-P energy: -19.400 tors. eta vs tors. theta energy: -8.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -181.199926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.199926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.199926 (E_RNA) where: Base-Base interactions energy: -73.849 where: short stacking energy: -61.901 Base-Backbone interact. energy: 2.748 local terms energy: -110.099813 where: bonds (distance) C4'-P energy: -29.043 bonds (distance) P-C4' energy: -24.324 flat angles C4'-P-C4' energy: -29.528 flat angles P-C4'-P energy: -20.529 tors. eta vs tors. theta energy: -6.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -174.441211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.441211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.441211 (E_RNA) where: Base-Base interactions energy: -55.013 where: short stacking energy: -52.193 Base-Backbone interact. energy: -0.978 local terms energy: -118.450001 where: bonds (distance) C4'-P energy: -32.345 bonds (distance) P-C4' energy: -26.657 flat angles C4'-P-C4' energy: -31.509 flat angles P-C4'-P energy: -18.214 tors. eta vs tors. theta energy: -9.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -665.346539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.346539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.346539 (E_RNA) where: Base-Base interactions energy: -461.790 where: short stacking energy: -181.545 Base-Backbone interact. energy: -1.917 local terms energy: -201.639131 where: bonds (distance) C4'-P energy: -34.465 bonds (distance) P-C4' energy: -37.445 flat angles C4'-P-C4' energy: -43.891 flat angles P-C4'-P energy: -27.698 tors. eta vs tors. theta energy: -58.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -617.800805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.800805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.800805 (E_RNA) where: Base-Base interactions energy: -411.821 where: short stacking energy: -188.460 Base-Backbone interact. energy: -0.287 local terms energy: -205.692589 where: bonds (distance) C4'-P energy: -36.312 bonds (distance) P-C4' energy: -42.059 flat angles C4'-P-C4' energy: -40.039 flat angles P-C4'-P energy: -27.706 tors. eta vs tors. theta energy: -59.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -557.230119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.230119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.230119 (E_RNA) where: Base-Base interactions energy: -383.293 where: short stacking energy: -175.913 Base-Backbone interact. energy: -0.071 local terms energy: -173.866297 where: bonds (distance) C4'-P energy: -34.464 bonds (distance) P-C4' energy: -29.088 flat angles C4'-P-C4' energy: -37.367 flat angles P-C4'-P energy: -25.682 tors. eta vs tors. theta energy: -47.264 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: 4, replica: 1 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -515.009447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.009447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.009447 (E_RNA) where: Base-Base interactions energy: -349.198 where: short stacking energy: -161.847 Base-Backbone interact. energy: -0.335 local terms energy: -165.476951 where: bonds (distance) C4'-P energy: -23.987 bonds (distance) P-C4' energy: -39.164 flat angles C4'-P-C4' energy: -43.333 flat angles P-C4'-P energy: -23.280 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: 5, replica: 4 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -529.185323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.185323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.185323 (E_RNA) where: Base-Base interactions energy: -364.741 where: short stacking energy: -154.665 Base-Backbone interact. energy: -1.254 local terms energy: -163.189860 where: bonds (distance) C4'-P energy: -34.094 bonds (distance) P-C4' energy: -30.054 flat angles C4'-P-C4' energy: -36.346 flat angles P-C4'-P energy: -23.443 tors. eta vs tors. theta energy: -39.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -463.866218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.866218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.866218 (E_RNA) where: Base-Base interactions energy: -329.505 where: short stacking energy: -141.359 Base-Backbone interact. energy: -0.322 local terms energy: -134.039016 where: bonds (distance) C4'-P energy: -23.574 bonds (distance) P-C4' energy: -26.818 flat angles C4'-P-C4' energy: -31.771 flat angles P-C4'-P energy: -24.258 tors. eta vs tors. theta energy: -27.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -419.220809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.220809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.220809 (E_RNA) where: Base-Base interactions energy: -261.886 where: short stacking energy: -125.848 Base-Backbone interact. energy: -1.638 local terms energy: -155.696613 where: bonds (distance) C4'-P energy: -30.654 bonds (distance) P-C4' energy: -30.055 flat angles C4'-P-C4' energy: -38.816 flat angles P-C4'-P energy: -23.602 tors. eta vs tors. theta energy: -32.570 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: 8, replica: 7 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -193.845485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.845485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.845485 (E_RNA) where: Base-Base interactions energy: -71.056 where: short stacking energy: -58.588 Base-Backbone interact. energy: -0.409 local terms energy: -122.380005 where: bonds (distance) C4'-P energy: -33.955 bonds (distance) P-C4' energy: -34.914 flat angles C4'-P-C4' energy: -32.566 flat angles P-C4'-P energy: -20.236 tors. eta vs tors. theta energy: -0.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -192.436310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.436310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.436310 (E_RNA) where: Base-Base interactions energy: -85.511 where: short stacking energy: -43.651 Base-Backbone interact. energy: -0.570 local terms energy: -106.355431 where: bonds (distance) C4'-P energy: -23.568 bonds (distance) P-C4' energy: -33.177 flat angles C4'-P-C4' energy: -28.956 flat angles P-C4'-P energy: -16.514 tors. eta vs tors. theta energy: -4.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -179.590511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.590511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.590511 (E_RNA) where: Base-Base interactions energy: -64.213 where: short stacking energy: -61.089 Base-Backbone interact. energy: -0.621 local terms energy: -114.756327 where: bonds (distance) C4'-P energy: -28.289 bonds (distance) P-C4' energy: -29.736 flat angles C4'-P-C4' energy: -33.429 flat angles P-C4'-P energy: -18.870 tors. eta vs tors. theta energy: -4.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -643.281075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.281075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.281075 (E_RNA) where: Base-Base interactions energy: -436.707 where: short stacking energy: -178.238 Base-Backbone interact. energy: -0.162 local terms energy: -206.411620 where: bonds (distance) C4'-P energy: -40.755 bonds (distance) P-C4' energy: -37.035 flat angles C4'-P-C4' energy: -44.738 flat angles P-C4'-P energy: -28.157 tors. eta vs tors. theta energy: -55.726 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: 10 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -627.641797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.641797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.641797 (E_RNA) where: Base-Base interactions energy: -428.874 where: short stacking energy: -191.190 Base-Backbone interact. energy: -1.636 local terms energy: -197.132063 where: bonds (distance) C4'-P energy: -35.888 bonds (distance) P-C4' energy: -34.325 flat angles C4'-P-C4' energy: -42.854 flat angles P-C4'-P energy: -26.721 tors. eta vs tors. theta energy: -57.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -559.095822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.095822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.095822 (E_RNA) where: Base-Base interactions energy: -379.341 where: short stacking energy: -170.209 Base-Backbone interact. energy: -0.997 local terms energy: -178.758600 where: bonds (distance) C4'-P energy: -28.603 bonds (distance) P-C4' energy: -40.468 flat angles C4'-P-C4' energy: -37.897 flat angles P-C4'-P energy: -18.185 tors. eta vs tors. theta energy: -53.606 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: 6 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -561.025732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.025732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.025732 (E_RNA) where: Base-Base interactions energy: -379.495 where: short stacking energy: -165.479 Base-Backbone interact. energy: -0.635 local terms energy: -180.896545 where: bonds (distance) C4'-P energy: -27.309 bonds (distance) P-C4' energy: -39.426 flat angles C4'-P-C4' energy: -40.610 flat angles P-C4'-P energy: -29.704 tors. eta vs tors. theta energy: -43.847 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: 68 Temperature: 1.100000 Total energy: -518.064783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.064783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.064783 (E_RNA) where: Base-Base interactions energy: -348.939 where: short stacking energy: -142.946 Base-Backbone interact. energy: -0.461 local terms energy: -168.665274 where: bonds (distance) C4'-P energy: -35.655 bonds (distance) P-C4' energy: -31.601 flat angles C4'-P-C4' energy: -39.932 flat angles P-C4'-P energy: -27.630 tors. eta vs tors. theta energy: -33.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -493.904093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.904093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.904093 (E_RNA) where: Base-Base interactions energy: -318.106 where: short stacking energy: -132.710 Base-Backbone interact. energy: -1.357 local terms energy: -174.440425 where: bonds (distance) C4'-P energy: -34.091 bonds (distance) P-C4' energy: -41.145 flat angles C4'-P-C4' energy: -32.725 flat angles P-C4'-P energy: -25.531 tors. eta vs tors. theta energy: -40.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -408.160356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.160356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.160356 (E_RNA) where: Base-Base interactions energy: -258.513 where: short stacking energy: -123.387 Base-Backbone interact. energy: 1.573 local terms energy: -151.220693 where: bonds (distance) C4'-P energy: -29.167 bonds (distance) P-C4' energy: -28.777 flat angles C4'-P-C4' energy: -38.632 flat angles P-C4'-P energy: -25.121 tors. eta vs tors. theta energy: -29.524 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: 68 Temperature: 1.250000 Total energy: -232.444369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.444369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.444369 (E_RNA) where: Base-Base interactions energy: -118.116 where: short stacking energy: -73.139 Base-Backbone interact. energy: -0.450 local terms energy: -113.878780 where: bonds (distance) C4'-P energy: -29.104 bonds (distance) P-C4' energy: -31.566 flat angles C4'-P-C4' energy: -20.769 flat angles P-C4'-P energy: -24.614 tors. eta vs tors. theta energy: -7.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -191.382079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.382079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.382079 (E_RNA) where: Base-Base interactions energy: -87.208 where: short stacking energy: -62.455 Base-Backbone interact. energy: -0.053 local terms energy: -104.120865 where: bonds (distance) C4'-P energy: -29.959 bonds (distance) P-C4' energy: -27.767 flat angles C4'-P-C4' energy: -21.187 flat angles P-C4'-P energy: -18.783 tors. eta vs tors. theta energy: -6.424 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: 8 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -182.055119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.055119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.055119 (E_RNA) where: Base-Base interactions energy: -81.120 where: short stacking energy: -59.712 Base-Backbone interact. energy: 1.594 local terms energy: -102.528960 where: bonds (distance) C4'-P energy: -28.298 bonds (distance) P-C4' energy: -32.744 flat angles C4'-P-C4' energy: -29.856 flat angles P-C4'-P energy: -9.875 tors. eta vs tors. theta energy: -1.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -647.792655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.792655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.792655 (E_RNA) where: Base-Base interactions energy: -445.201 where: short stacking energy: -189.126 Base-Backbone interact. energy: -0.945 local terms energy: -201.646435 where: bonds (distance) C4'-P energy: -32.291 bonds (distance) P-C4' energy: -40.322 flat angles C4'-P-C4' energy: -44.658 flat angles P-C4'-P energy: -29.862 tors. eta vs tors. theta energy: -54.513 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: 10 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -607.266003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.266003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.266003 (E_RNA) where: Base-Base interactions energy: -418.355 where: short stacking energy: -176.292 Base-Backbone interact. energy: -0.097 local terms energy: -188.814055 where: bonds (distance) C4'-P energy: -29.548 bonds (distance) P-C4' energy: -38.403 flat angles C4'-P-C4' energy: -36.139 flat angles P-C4'-P energy: -29.777 tors. eta vs tors. theta energy: -54.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -539.564789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.564789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.564789 (E_RNA) where: Base-Base interactions energy: -360.607 where: short stacking energy: -171.080 Base-Backbone interact. energy: -1.368 local terms energy: -177.589842 where: bonds (distance) C4'-P energy: -37.091 bonds (distance) P-C4' energy: -31.003 flat angles C4'-P-C4' energy: -40.396 flat angles P-C4'-P energy: -25.872 tors. eta vs tors. theta energy: -43.227 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: 69 Temperature: 1.050000 Total energy: -536.478435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.478435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.478435 (E_RNA) where: Base-Base interactions energy: -365.912 where: short stacking energy: -156.510 Base-Backbone interact. energy: -1.181 local terms energy: -169.385356 where: bonds (distance) C4'-P energy: -38.238 bonds (distance) P-C4' energy: -33.953 flat angles C4'-P-C4' energy: -33.698 flat angles P-C4'-P energy: -21.682 tors. eta vs tors. theta energy: -41.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -533.414884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.414884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.414884 (E_RNA) where: Base-Base interactions energy: -355.252 where: short stacking energy: -164.126 Base-Backbone interact. energy: 0.228 local terms energy: -178.391223 where: bonds (distance) C4'-P energy: -32.844 bonds (distance) P-C4' energy: -29.915 flat angles C4'-P-C4' energy: -42.289 flat angles P-C4'-P energy: -27.738 tors. eta vs tors. theta energy: -45.605 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: 9 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -407.792753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.792753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.792753 (E_RNA) where: Base-Base interactions energy: -259.371 where: short stacking energy: -126.708 Base-Backbone interact. energy: 1.056 local terms energy: -149.478012 where: bonds (distance) C4'-P energy: -23.802 bonds (distance) P-C4' energy: -43.716 flat angles C4'-P-C4' energy: -37.173 flat angles P-C4'-P energy: -23.180 tors. eta vs tors. theta energy: -21.607 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: 69 Temperature: 1.200000 Total energy: -450.389569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.389569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.389569 (E_RNA) where: Base-Base interactions energy: -290.435 where: short stacking energy: -120.005 Base-Backbone interact. energy: -0.267 local terms energy: -159.687463 where: bonds (distance) C4'-P energy: -32.297 bonds (distance) P-C4' energy: -31.052 flat angles C4'-P-C4' energy: -35.241 flat angles P-C4'-P energy: -26.816 tors. eta vs tors. theta energy: -34.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -189.797109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.797109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.797109 (E_RNA) where: Base-Base interactions energy: -79.812 where: short stacking energy: -71.976 Base-Backbone interact. energy: 0.338 local terms energy: -110.323625 where: bonds (distance) C4'-P energy: -28.533 bonds (distance) P-C4' energy: -28.570 flat angles C4'-P-C4' energy: -29.039 flat angles P-C4'-P energy: -24.832 tors. eta vs tors. theta energy: 0.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -224.848219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.848219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.848219 (E_RNA) where: Base-Base interactions energy: -107.409 where: short stacking energy: -79.936 Base-Backbone interact. energy: 2.460 local terms energy: -119.898594 where: bonds (distance) C4'-P energy: -29.643 bonds (distance) P-C4' energy: -35.440 flat angles C4'-P-C4' energy: -21.034 flat angles P-C4'-P energy: -23.052 tors. eta vs tors. theta energy: -10.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -182.783833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.783833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.783833 (E_RNA) where: Base-Base interactions energy: -54.520 where: short stacking energy: -52.436 Base-Backbone interact. energy: -0.238 local terms energy: -128.025466 where: bonds (distance) C4'-P energy: -20.785 bonds (distance) P-C4' energy: -36.505 flat angles C4'-P-C4' energy: -36.553 flat angles P-C4'-P energy: -22.490 tors. eta vs tors. theta energy: -11.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -653.461635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.461635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.461635 (E_RNA) where: Base-Base interactions energy: -454.175 where: short stacking energy: -196.778 Base-Backbone interact. energy: -0.679 local terms energy: -198.607780 where: bonds (distance) C4'-P energy: -29.480 bonds (distance) P-C4' energy: -39.601 flat angles C4'-P-C4' energy: -43.168 flat angles P-C4'-P energy: -26.734 tors. eta vs tors. theta energy: -59.624 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: 10 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -613.897365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.897365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.897365 (E_RNA) where: Base-Base interactions energy: -413.944 where: short stacking energy: -186.744 Base-Backbone interact. energy: -0.246 local terms energy: -199.706886 where: bonds (distance) C4'-P energy: -36.587 bonds (distance) P-C4' energy: -39.501 flat angles C4'-P-C4' energy: -37.554 flat angles P-C4'-P energy: -28.011 tors. eta vs tors. theta energy: -58.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -547.727371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.727371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.727371 (E_RNA) where: Base-Base interactions energy: -354.792 where: short stacking energy: -165.909 Base-Backbone interact. energy: -1.276 local terms energy: -191.659693 where: bonds (distance) C4'-P energy: -31.739 bonds (distance) P-C4' energy: -39.427 flat angles C4'-P-C4' energy: -46.461 flat angles P-C4'-P energy: -28.151 tors. eta vs tors. theta energy: -45.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -570.480561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.480561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.480561 (E_RNA) where: Base-Base interactions energy: -384.927 where: short stacking energy: -159.829 Base-Backbone interact. energy: -1.061 local terms energy: -184.493110 where: bonds (distance) C4'-P energy: -37.682 bonds (distance) P-C4' energy: -41.142 flat angles C4'-P-C4' energy: -30.015 flat angles P-C4'-P energy: -26.951 tors. eta vs tors. theta energy: -48.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -531.399724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.399724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.399724 (E_RNA) where: Base-Base interactions energy: -366.939 where: short stacking energy: -152.200 Base-Backbone interact. energy: -0.487 local terms energy: -163.974572 where: bonds (distance) C4'-P energy: -33.510 bonds (distance) P-C4' energy: -37.202 flat angles C4'-P-C4' energy: -33.832 flat angles P-C4'-P energy: -25.674 tors. eta vs tors. theta energy: -33.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -405.923253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.923253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.923253 (E_RNA) where: Base-Base interactions energy: -264.955 where: short stacking energy: -121.704 Base-Backbone interact. energy: 0.546 local terms energy: -141.514140 where: bonds (distance) C4'-P energy: -24.972 bonds (distance) P-C4' energy: -27.267 flat angles C4'-P-C4' energy: -39.538 flat angles P-C4'-P energy: -21.518 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: 2 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -420.636428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.636428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.636428 (E_RNA) where: Base-Base interactions energy: -258.228 where: short stacking energy: -113.990 Base-Backbone interact. energy: -0.600 local terms energy: -161.808410 where: bonds (distance) C4'-P energy: -26.769 bonds (distance) P-C4' energy: -28.523 flat angles C4'-P-C4' energy: -43.619 flat angles P-C4'-P energy: -31.077 tors. eta vs tors. theta energy: -31.820 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: 8, replica: 7 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -210.389576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.389576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.389576 (E_RNA) where: Base-Base interactions energy: -103.258 where: short stacking energy: -56.568 Base-Backbone interact. energy: -0.955 local terms energy: -106.176905 where: bonds (distance) C4'-P energy: -21.951 bonds (distance) P-C4' energy: -42.351 flat angles C4'-P-C4' energy: -28.159 flat angles P-C4'-P energy: -15.411 tors. eta vs tors. theta energy: 1.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -176.931067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.931067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.931067 (E_RNA) where: Base-Base interactions energy: -58.999 where: short stacking energy: -58.999 Base-Backbone interact. energy: -0.890 local terms energy: -117.041863 where: bonds (distance) C4'-P energy: -33.612 bonds (distance) P-C4' energy: -35.557 flat angles C4'-P-C4' energy: -20.773 flat angles P-C4'-P energy: -19.354 tors. eta vs tors. theta energy: -7.746 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: 8 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -197.270317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.270317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.270317 (E_RNA) where: Base-Base interactions energy: -74.998 where: short stacking energy: -44.881 Base-Backbone interact. energy: -0.375 local terms energy: -121.898026 where: bonds (distance) C4'-P energy: -34.566 bonds (distance) P-C4' energy: -39.144 flat angles C4'-P-C4' energy: -28.827 flat angles P-C4'-P energy: -19.908 tors. eta vs tors. theta energy: 0.547 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: 1, replica: 3 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -651.944620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.944620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.944620 (E_RNA) where: Base-Base interactions energy: -457.951 where: short stacking energy: -187.634 Base-Backbone interact. energy: -1.381 local terms energy: -192.611727 where: bonds (distance) C4'-P energy: -37.507 bonds (distance) P-C4' energy: -36.797 flat angles C4'-P-C4' energy: -37.966 flat angles P-C4'-P energy: -23.461 tors. eta vs tors. theta energy: -56.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -604.862541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.862541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.862541 (E_RNA) where: Base-Base interactions energy: -404.607 where: short stacking energy: -183.211 Base-Backbone interact. energy: 0.025 local terms energy: -200.280199 where: bonds (distance) C4'-P energy: -32.537 bonds (distance) P-C4' energy: -37.727 flat angles C4'-P-C4' energy: -39.410 flat angles P-C4'-P energy: -33.512 tors. eta vs tors. theta energy: -57.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -523.292596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.292596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.292596 (E_RNA) where: Base-Base interactions energy: -337.487 where: short stacking energy: -147.830 Base-Backbone interact. energy: -1.001 local terms energy: -184.804837 where: bonds (distance) C4'-P energy: -35.826 bonds (distance) P-C4' energy: -39.259 flat angles C4'-P-C4' energy: -44.904 flat angles P-C4'-P energy: -21.430 tors. eta vs tors. theta energy: -43.386 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: 6 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -567.171705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.171705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.171705 (E_RNA) where: Base-Base interactions energy: -367.298 where: short stacking energy: -164.849 Base-Backbone interact. energy: -1.586 local terms energy: -198.287178 where: bonds (distance) C4'-P energy: -38.652 bonds (distance) P-C4' energy: -41.892 flat angles C4'-P-C4' energy: -38.965 flat angles P-C4'-P energy: -28.808 tors. eta vs tors. theta energy: -49.970 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: 4 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -515.168507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.168507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.168507 (E_RNA) where: Base-Base interactions energy: -351.244 where: short stacking energy: -150.116 Base-Backbone interact. energy: -1.200 local terms energy: -162.724575 where: bonds (distance) C4'-P energy: -37.687 bonds (distance) P-C4' energy: -33.915 flat angles C4'-P-C4' energy: -35.697 flat angles P-C4'-P energy: -18.648 tors. eta vs tors. theta energy: -36.778 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: 2 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -419.752545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.752545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.752545 (E_RNA) where: Base-Base interactions energy: -262.247 where: short stacking energy: -112.754 Base-Backbone interact. energy: -0.392 local terms energy: -157.113117 where: bonds (distance) C4'-P energy: -35.428 bonds (distance) P-C4' energy: -38.371 flat angles C4'-P-C4' energy: -29.910 flat angles P-C4'-P energy: -23.155 tors. eta vs tors. theta energy: -30.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -368.594503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.594503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.594503 (E_RNA) where: Base-Base interactions energy: -219.849 where: short stacking energy: -113.814 Base-Backbone interact. energy: -0.299 local terms energy: -148.446630 where: bonds (distance) C4'-P energy: -30.352 bonds (distance) P-C4' energy: -31.608 flat angles C4'-P-C4' energy: -37.054 flat angles P-C4'-P energy: -20.869 tors. eta vs tors. theta energy: -28.563 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: 5 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -200.283724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.283724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.283724 (E_RNA) where: Base-Base interactions energy: -75.721 where: short stacking energy: -60.374 Base-Backbone interact. energy: -1.264 local terms energy: -123.298388 where: bonds (distance) C4'-P energy: -44.080 bonds (distance) P-C4' energy: -29.893 flat angles C4'-P-C4' energy: -27.513 flat angles P-C4'-P energy: -15.661 tors. eta vs tors. theta energy: -6.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -177.248437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.248437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.248437 (E_RNA) where: Base-Base interactions energy: -72.268 where: short stacking energy: -54.281 Base-Backbone interact. energy: 0.175 local terms energy: -105.155127 where: bonds (distance) C4'-P energy: -30.591 bonds (distance) P-C4' energy: -23.875 flat angles C4'-P-C4' energy: -30.731 flat angles P-C4'-P energy: -21.284 tors. eta vs tors. theta energy: 1.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -170.344617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.344617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.344617 (E_RNA) where: Base-Base interactions energy: -69.270 where: short stacking energy: -68.024 Base-Backbone interact. energy: -0.078 local terms energy: -100.996570 where: bonds (distance) C4'-P energy: -31.280 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -24.082 flat angles P-C4'-P energy: -16.581 tors. eta vs tors. theta energy: -2.654 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: 1, replica: 3 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -657.686566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.686566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.686566 (E_RNA) where: Base-Base interactions energy: -447.362 where: short stacking energy: -188.845 Base-Backbone interact. energy: -0.745 local terms energy: -209.579630 where: bonds (distance) C4'-P energy: -42.908 bonds (distance) P-C4' energy: -34.945 flat angles C4'-P-C4' energy: -43.821 flat angles P-C4'-P energy: -29.745 tors. eta vs tors. theta energy: -58.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -601.705496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.705496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.705496 (E_RNA) where: Base-Base interactions energy: -397.686 where: short stacking energy: -182.170 Base-Backbone interact. energy: -1.127 local terms energy: -202.892716 where: bonds (distance) C4'-P energy: -36.768 bonds (distance) P-C4' energy: -41.860 flat angles C4'-P-C4' energy: -40.566 flat angles P-C4'-P energy: -25.216 tors. eta vs tors. theta energy: -58.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -594.991405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.991405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.991405 (E_RNA) where: Base-Base interactions energy: -400.491 where: short stacking energy: -172.123 Base-Backbone interact. energy: 0.155 local terms energy: -194.656068 where: bonds (distance) C4'-P energy: -37.252 bonds (distance) P-C4' energy: -36.821 flat angles C4'-P-C4' energy: -43.523 flat angles P-C4'-P energy: -24.261 tors. eta vs tors. theta energy: -52.800 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: 1 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -518.695554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.695554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.695554 (E_RNA) where: Base-Base interactions energy: -342.802 where: short stacking energy: -152.907 Base-Backbone interact. energy: -0.893 local terms energy: -175.000486 where: bonds (distance) C4'-P energy: -29.518 bonds (distance) P-C4' energy: -31.107 flat angles C4'-P-C4' energy: -41.041 flat angles P-C4'-P energy: -23.954 tors. eta vs tors. theta energy: -49.381 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: 4 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -527.456179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.456179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.456179 (E_RNA) where: Base-Base interactions energy: -369.024 where: short stacking energy: -162.863 Base-Backbone interact. energy: -0.518 local terms energy: -157.914048 where: bonds (distance) C4'-P energy: -22.437 bonds (distance) P-C4' energy: -37.431 flat angles C4'-P-C4' energy: -36.205 flat angles P-C4'-P energy: -20.772 tors. eta vs tors. theta energy: -41.069 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: 6, replica: 2 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -434.181182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.181182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.181182 (E_RNA) where: Base-Base interactions energy: -282.478 where: short stacking energy: -109.137 Base-Backbone interact. energy: -1.097 local terms energy: -150.605440 where: bonds (distance) C4'-P energy: -24.252 bonds (distance) P-C4' energy: -41.588 flat angles C4'-P-C4' energy: -37.515 flat angles P-C4'-P energy: -25.755 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: 7, replica: 9 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -395.462285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.462285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.462285 (E_RNA) where: Base-Base interactions energy: -247.278 where: short stacking energy: -114.693 Base-Backbone interact. energy: -0.582 local terms energy: -147.602344 where: bonds (distance) C4'-P energy: -32.512 bonds (distance) P-C4' energy: -31.286 flat angles C4'-P-C4' energy: -40.668 flat angles P-C4'-P energy: -18.172 tors. eta vs tors. theta energy: -24.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -203.347107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.347107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.347107 (E_RNA) where: Base-Base interactions energy: -68.907 where: short stacking energy: -65.976 Base-Backbone interact. energy: 0.105 local terms energy: -134.544534 where: bonds (distance) C4'-P energy: -32.117 bonds (distance) P-C4' energy: -40.408 flat angles C4'-P-C4' energy: -32.299 flat angles P-C4'-P energy: -25.590 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: 9, replica: 8 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -167.770732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.770732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.770732 (E_RNA) where: Base-Base interactions energy: -57.455 where: short stacking energy: -52.081 Base-Backbone interact. energy: -0.740 local terms energy: -109.575690 where: bonds (distance) C4'-P energy: -30.260 bonds (distance) P-C4' energy: -28.552 flat angles C4'-P-C4' energy: -32.311 flat angles P-C4'-P energy: -20.830 tors. eta vs tors. theta energy: 2.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -191.221318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.221318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.221318 (E_RNA) where: Base-Base interactions energy: -83.005 where: short stacking energy: -71.677 Base-Backbone interact. energy: -0.587 local terms energy: -107.629528 where: bonds (distance) C4'-P energy: -22.752 bonds (distance) P-C4' energy: -37.834 flat angles C4'-P-C4' energy: -27.260 flat angles P-C4'-P energy: -15.353 tors. eta vs tors. theta energy: -4.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -647.584297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.584297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.584297 (E_RNA) where: Base-Base interactions energy: -441.482 where: short stacking energy: -192.746 Base-Backbone interact. energy: -0.437 local terms energy: -205.665673 where: bonds (distance) C4'-P energy: -34.954 bonds (distance) P-C4' energy: -40.202 flat angles C4'-P-C4' energy: -42.555 flat angles P-C4'-P energy: -28.902 tors. eta vs tors. theta energy: -59.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -594.492541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.492541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.492541 (E_RNA) where: Base-Base interactions energy: -402.295 where: short stacking energy: -174.624 Base-Backbone interact. energy: -2.629 local terms energy: -189.568833 where: bonds (distance) C4'-P energy: -36.730 bonds (distance) P-C4' energy: -34.690 flat angles C4'-P-C4' energy: -39.871 flat angles P-C4'-P energy: -26.520 tors. eta vs tors. theta energy: -51.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -614.182053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.182053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.182053 (E_RNA) where: Base-Base interactions energy: -427.753 where: short stacking energy: -179.067 Base-Backbone interact. energy: -1.860 local terms energy: -184.568747 where: bonds (distance) C4'-P energy: -30.278 bonds (distance) P-C4' energy: -33.936 flat angles C4'-P-C4' energy: -39.342 flat angles P-C4'-P energy: -25.598 tors. eta vs tors. theta energy: -55.414 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: 4 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -547.082711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.082711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.082711 (E_RNA) where: Base-Base interactions energy: -381.645 where: short stacking energy: -162.247 Base-Backbone interact. energy: -0.511 local terms energy: -164.925888 where: bonds (distance) C4'-P energy: -27.075 bonds (distance) P-C4' energy: -33.354 flat angles C4'-P-C4' energy: -32.635 flat angles P-C4'-P energy: -25.218 tors. eta vs tors. theta energy: -46.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -512.009344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.009344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.009344 (E_RNA) where: Base-Base interactions energy: -332.702 where: short stacking energy: -143.583 Base-Backbone interact. energy: -0.597 local terms energy: -178.709694 where: bonds (distance) C4'-P energy: -38.559 bonds (distance) P-C4' energy: -37.457 flat angles C4'-P-C4' energy: -32.391 flat angles P-C4'-P energy: -27.570 tors. eta vs tors. theta energy: -42.732 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: 2 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -477.883779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.883779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.883779 (E_RNA) where: Base-Base interactions energy: -312.761 where: short stacking energy: -140.530 Base-Backbone interact. energy: -0.187 local terms energy: -164.935600 where: bonds (distance) C4'-P energy: -33.762 bonds (distance) P-C4' energy: -43.170 flat angles C4'-P-C4' energy: -28.873 flat angles P-C4'-P energy: -24.444 tors. eta vs tors. theta energy: -34.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -402.684149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.684149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.684149 (E_RNA) where: Base-Base interactions energy: -267.692 where: short stacking energy: -114.516 Base-Backbone interact. energy: -0.024 local terms energy: -134.968337 where: bonds (distance) C4'-P energy: -27.347 bonds (distance) P-C4' energy: -28.565 flat angles C4'-P-C4' energy: -35.368 flat angles P-C4'-P energy: -13.586 tors. eta vs tors. theta energy: -30.102 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: 8 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -185.994006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.994006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.994006 (E_RNA) where: Base-Base interactions energy: -69.550 where: short stacking energy: -57.258 Base-Backbone interact. energy: -0.461 local terms energy: -115.982465 where: bonds (distance) C4'-P energy: -28.716 bonds (distance) P-C4' energy: -35.696 flat angles C4'-P-C4' energy: -24.523 flat angles P-C4'-P energy: -23.047 tors. eta vs tors. theta energy: -4.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -210.895438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.895438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.895438 (E_RNA) where: Base-Base interactions energy: -102.413 where: short stacking energy: -70.347 Base-Backbone interact. energy: -0.107 local terms energy: -108.375672 where: bonds (distance) C4'-P energy: -34.050 bonds (distance) P-C4' energy: -37.810 flat angles C4'-P-C4' energy: -25.872 flat angles P-C4'-P energy: -10.692 tors. eta vs tors. theta energy: 0.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -170.632342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.632342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.632342 (E_RNA) where: Base-Base interactions energy: -72.295 where: short stacking energy: -61.931 Base-Backbone interact. energy: -0.919 local terms energy: -97.418661 where: bonds (distance) C4'-P energy: -25.315 bonds (distance) P-C4' energy: -36.391 flat angles C4'-P-C4' energy: -27.015 flat angles P-C4'-P energy: -7.668 tors. eta vs tors. theta energy: -1.030 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: 1, replica: 3 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -655.192496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.192496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.192496 (E_RNA) where: Base-Base interactions energy: -452.590 where: short stacking energy: -187.132 Base-Backbone interact. energy: -1.457 local terms energy: -201.145859 where: bonds (distance) C4'-P energy: -38.919 bonds (distance) P-C4' energy: -33.960 flat angles C4'-P-C4' energy: -43.360 flat angles P-C4'-P energy: -24.287 tors. eta vs tors. theta energy: -60.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -597.218741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.218741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.218741 (E_RNA) where: Base-Base interactions energy: -402.445 where: short stacking energy: -189.970 Base-Backbone interact. energy: -1.304 local terms energy: -193.470330 where: bonds (distance) C4'-P energy: -35.544 bonds (distance) P-C4' energy: -40.222 flat angles C4'-P-C4' energy: -38.214 flat angles P-C4'-P energy: -29.862 tors. eta vs tors. theta energy: -49.629 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: 10 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -601.498040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.498040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.498040 (E_RNA) where: Base-Base interactions energy: -402.376 where: short stacking energy: -182.969 Base-Backbone interact. energy: -0.035 local terms energy: -199.086472 where: bonds (distance) C4'-P energy: -33.734 bonds (distance) P-C4' energy: -36.099 flat angles C4'-P-C4' energy: -42.566 flat angles P-C4'-P energy: -30.118 tors. eta vs tors. theta energy: -56.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -562.300791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.300791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.300791 (E_RNA) where: Base-Base interactions energy: -375.673 where: short stacking energy: -151.834 Base-Backbone interact. energy: -0.221 local terms energy: -186.407284 where: bonds (distance) C4'-P energy: -34.103 bonds (distance) P-C4' energy: -34.896 flat angles C4'-P-C4' energy: -41.122 flat angles P-C4'-P energy: -30.675 tors. eta vs tors. theta energy: -45.612 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: 74 Temperature: 1.100000 Total energy: -532.307473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.307473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.307473 (E_RNA) where: Base-Base interactions energy: -371.458 where: short stacking energy: -160.854 Base-Backbone interact. energy: -0.116 local terms energy: -160.733684 where: bonds (distance) C4'-P energy: -33.584 bonds (distance) P-C4' energy: -26.794 flat angles C4'-P-C4' energy: -35.706 flat angles P-C4'-P energy: -20.054 tors. eta vs tors. theta energy: -44.596 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: 1 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -488.380249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.380249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.380249 (E_RNA) where: Base-Base interactions energy: -314.069 where: short stacking energy: -135.459 Base-Backbone interact. energy: -0.317 local terms energy: -173.993666 where: bonds (distance) C4'-P energy: -37.692 bonds (distance) P-C4' energy: -39.459 flat angles C4'-P-C4' energy: -30.146 flat angles P-C4'-P energy: -24.029 tors. eta vs tors. theta energy: -42.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -380.276601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.276601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.276601 (E_RNA) where: Base-Base interactions energy: -232.112 where: short stacking energy: -94.618 Base-Backbone interact. energy: -0.202 local terms energy: -147.963180 where: bonds (distance) C4'-P energy: -35.862 bonds (distance) P-C4' energy: -39.604 flat angles C4'-P-C4' energy: -32.219 flat angles P-C4'-P energy: -21.787 tors. eta vs tors. theta energy: -18.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -191.214444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.214444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.214444 (E_RNA) where: Base-Base interactions energy: -67.186 where: short stacking energy: -59.597 Base-Backbone interact. energy: 1.432 local terms energy: -125.460238 where: bonds (distance) C4'-P energy: -29.478 bonds (distance) P-C4' energy: -39.809 flat angles C4'-P-C4' energy: -31.296 flat angles P-C4'-P energy: -19.127 tors. eta vs tors. theta energy: -5.750 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: 9, replica: 7 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -182.832476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.832476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.832476 (E_RNA) where: Base-Base interactions energy: -77.995 where: short stacking energy: -56.492 Base-Backbone interact. energy: -0.752 local terms energy: -104.085378 where: bonds (distance) C4'-P energy: -32.543 bonds (distance) P-C4' energy: -28.263 flat angles C4'-P-C4' energy: -27.909 flat angles P-C4'-P energy: -21.261 tors. eta vs tors. theta energy: 5.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -189.533212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.533212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.533212 (E_RNA) where: Base-Base interactions energy: -86.224 where: short stacking energy: -52.538 Base-Backbone interact. energy: -0.816 local terms energy: -102.493457 where: bonds (distance) C4'-P energy: -18.738 bonds (distance) P-C4' energy: -36.271 flat angles C4'-P-C4' energy: -35.592 flat angles P-C4'-P energy: -17.357 tors. eta vs tors. theta energy: 5.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -671.182042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.182042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.182042 (E_RNA) where: Base-Base interactions energy: -468.925 where: short stacking energy: -198.033 Base-Backbone interact. energy: -0.537 local terms energy: -201.719801 where: bonds (distance) C4'-P energy: -36.881 bonds (distance) P-C4' energy: -36.756 flat angles C4'-P-C4' energy: -39.422 flat angles P-C4'-P energy: -32.262 tors. eta vs tors. theta energy: -56.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -584.191487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.191487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.191487 (E_RNA) where: Base-Base interactions energy: -389.442 where: short stacking energy: -169.424 Base-Backbone interact. energy: -0.294 local terms energy: -194.455470 where: bonds (distance) C4'-P energy: -40.668 bonds (distance) P-C4' energy: -34.566 flat angles C4'-P-C4' energy: -40.574 flat angles P-C4'-P energy: -29.436 tors. eta vs tors. theta energy: -49.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -591.309189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.309189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.309189 (E_RNA) where: Base-Base interactions energy: -397.008 where: short stacking energy: -172.320 Base-Backbone interact. energy: -1.853 local terms energy: -192.447638 where: bonds (distance) C4'-P energy: -37.698 bonds (distance) P-C4' energy: -34.690 flat angles C4'-P-C4' energy: -37.735 flat angles P-C4'-P energy: -29.449 tors. eta vs tors. theta energy: -52.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -551.570870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.570870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.570870 (E_RNA) where: Base-Base interactions energy: -366.327 where: short stacking energy: -151.096 Base-Backbone interact. energy: -0.782 local terms energy: -184.461196 where: bonds (distance) C4'-P energy: -37.954 bonds (distance) P-C4' energy: -34.302 flat angles C4'-P-C4' energy: -44.290 flat angles P-C4'-P energy: -28.791 tors. eta vs tors. theta energy: -39.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -521.277333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.277333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.277333 (E_RNA) where: Base-Base interactions energy: -356.024 where: short stacking energy: -163.521 Base-Backbone interact. energy: 0.670 local terms energy: -165.923514 where: bonds (distance) C4'-P energy: -28.439 bonds (distance) P-C4' energy: -29.471 flat angles C4'-P-C4' energy: -39.182 flat angles P-C4'-P energy: -23.625 tors. eta vs tors. theta energy: -45.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -472.636599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.636599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.636599 (E_RNA) where: Base-Base interactions energy: -315.315 where: short stacking energy: -133.720 Base-Backbone interact. energy: -1.742 local terms energy: -155.579487 where: bonds (distance) C4'-P energy: -29.411 bonds (distance) P-C4' energy: -32.249 flat angles C4'-P-C4' energy: -40.337 flat angles P-C4'-P energy: -22.905 tors. eta vs tors. theta energy: -30.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -397.127812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.127812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.127812 (E_RNA) where: Base-Base interactions energy: -249.028 where: short stacking energy: -124.224 Base-Backbone interact. energy: -0.731 local terms energy: -147.367989 where: bonds (distance) C4'-P energy: -33.348 bonds (distance) P-C4' energy: -36.881 flat angles C4'-P-C4' energy: -33.358 flat angles P-C4'-P energy: -18.223 tors. eta vs tors. theta energy: -25.558 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: 7 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -182.712477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.712477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.712477 (E_RNA) where: Base-Base interactions energy: -80.454 where: short stacking energy: -66.896 Base-Backbone interact. energy: -0.962 local terms energy: -101.295955 where: bonds (distance) C4'-P energy: -28.925 bonds (distance) P-C4' energy: -24.011 flat angles C4'-P-C4' energy: -19.664 flat angles P-C4'-P energy: -21.512 tors. eta vs tors. theta energy: -7.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -190.902795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.902795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.902795 (E_RNA) where: Base-Base interactions energy: -86.362 where: short stacking energy: -56.761 Base-Backbone interact. energy: 0.634 local terms energy: -105.174624 where: bonds (distance) C4'-P energy: -28.858 bonds (distance) P-C4' energy: -34.140 flat angles C4'-P-C4' energy: -26.719 flat angles P-C4'-P energy: -18.975 tors. eta vs tors. theta energy: 3.517 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: 5 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -181.967704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.967704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.967704 (E_RNA) where: Base-Base interactions energy: -78.490 where: short stacking energy: -62.235 Base-Backbone interact. energy: -1.734 local terms energy: -101.744650 where: bonds (distance) C4'-P energy: -23.349 bonds (distance) P-C4' energy: -32.559 flat angles C4'-P-C4' energy: -19.459 flat angles P-C4'-P energy: -18.431 tors. eta vs tors. theta energy: -7.946 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: 3 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -642.558441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.558441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.558441 (E_RNA) where: Base-Base interactions energy: -453.318 where: short stacking energy: -188.142 Base-Backbone interact. energy: 0.019 local terms energy: -189.259787 where: bonds (distance) C4'-P energy: -36.597 bonds (distance) P-C4' energy: -35.353 flat angles C4'-P-C4' energy: -38.129 flat angles P-C4'-P energy: -23.716 tors. eta vs tors. theta energy: -55.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -605.290164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.290164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.290164 (E_RNA) where: Base-Base interactions energy: -403.349 where: short stacking energy: -182.735 Base-Backbone interact. energy: -1.689 local terms energy: -200.252399 where: bonds (distance) C4'-P energy: -32.803 bonds (distance) P-C4' energy: -42.603 flat angles C4'-P-C4' energy: -41.666 flat angles P-C4'-P energy: -30.090 tors. eta vs tors. theta energy: -53.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -547.904180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.904180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.904180 (E_RNA) where: Base-Base interactions energy: -361.916 where: short stacking energy: -155.369 Base-Backbone interact. energy: -0.224 local terms energy: -185.764483 where: bonds (distance) C4'-P energy: -34.223 bonds (distance) P-C4' energy: -37.873 flat angles C4'-P-C4' energy: -41.775 flat angles P-C4'-P energy: -21.026 tors. eta vs tors. theta energy: -50.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -543.662227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.662227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.662227 (E_RNA) where: Base-Base interactions energy: -369.727 where: short stacking energy: -158.715 Base-Backbone interact. energy: -0.545 local terms energy: -173.390033 where: bonds (distance) C4'-P energy: -40.444 bonds (distance) P-C4' energy: -31.471 flat angles C4'-P-C4' energy: -37.537 flat angles P-C4'-P energy: -20.406 tors. eta vs tors. theta energy: -43.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -502.454907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.454907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.454907 (E_RNA) where: Base-Base interactions energy: -334.943 where: short stacking energy: -145.237 Base-Backbone interact. energy: -0.031 local terms energy: -167.481006 where: bonds (distance) C4'-P energy: -35.450 bonds (distance) P-C4' energy: -34.433 flat angles C4'-P-C4' energy: -40.417 flat angles P-C4'-P energy: -24.275 tors. eta vs tors. theta energy: -32.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -497.716626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.716626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.716626 (E_RNA) where: Base-Base interactions energy: -328.882 where: short stacking energy: -139.251 Base-Backbone interact. energy: -0.238 local terms energy: -168.596714 where: bonds (distance) C4'-P energy: -27.414 bonds (distance) P-C4' energy: -29.667 flat angles C4'-P-C4' energy: -35.700 flat angles P-C4'-P energy: -26.095 tors. eta vs tors. theta energy: -49.721 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: 9 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -379.051345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.051345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.051345 (E_RNA) where: Base-Base interactions energy: -242.134 where: short stacking energy: -106.845 Base-Backbone interact. energy: -0.501 local terms energy: -136.416443 where: bonds (distance) C4'-P energy: -25.687 bonds (distance) P-C4' energy: -31.970 flat angles C4'-P-C4' energy: -32.625 flat angles P-C4'-P energy: -20.186 tors. eta vs tors. theta energy: -25.948 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: 76 Temperature: 1.250000 Total energy: -187.416891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.416891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.416891 (E_RNA) where: Base-Base interactions energy: -66.502 where: short stacking energy: -45.438 Base-Backbone interact. energy: -1.823 local terms energy: -119.091858 where: bonds (distance) C4'-P energy: -31.536 bonds (distance) P-C4' energy: -37.711 flat angles C4'-P-C4' energy: -34.475 flat angles P-C4'-P energy: -23.198 tors. eta vs tors. theta energy: 7.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -175.795438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.795438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.795438 (E_RNA) where: Base-Base interactions energy: -74.539 where: short stacking energy: -50.355 Base-Backbone interact. energy: -1.377 local terms energy: -99.879028 where: bonds (distance) C4'-P energy: -33.874 bonds (distance) P-C4' energy: -36.688 flat angles C4'-P-C4' energy: -25.721 flat angles P-C4'-P energy: -8.489 tors. eta vs tors. theta energy: 4.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -168.558839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.558839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.558839 (E_RNA) where: Base-Base interactions energy: -62.043 where: short stacking energy: -58.367 Base-Backbone interact. energy: 0.656 local terms energy: -107.171419 where: bonds (distance) C4'-P energy: -27.149 bonds (distance) P-C4' energy: -34.501 flat angles C4'-P-C4' energy: -21.516 flat angles P-C4'-P energy: -17.765 tors. eta vs tors. theta energy: -6.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -658.085886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.085886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.085886 (E_RNA) where: Base-Base interactions energy: -445.440 where: short stacking energy: -194.212 Base-Backbone interact. energy: -2.046 local terms energy: -210.600025 where: bonds (distance) C4'-P energy: -35.854 bonds (distance) P-C4' energy: -41.501 flat angles C4'-P-C4' energy: -40.302 flat angles P-C4'-P energy: -33.190 tors. eta vs tors. theta energy: -59.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -541.774245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.774245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.774245 (E_RNA) where: Base-Base interactions energy: -362.148 where: short stacking energy: -149.184 Base-Backbone interact. energy: -0.280 local terms energy: -179.345618 where: bonds (distance) C4'-P energy: -36.920 bonds (distance) P-C4' energy: -38.136 flat angles C4'-P-C4' energy: -44.038 flat angles P-C4'-P energy: -24.388 tors. eta vs tors. theta energy: -35.863 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: 3, replica: 6 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -590.823661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.823661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.823661 (E_RNA) where: Base-Base interactions energy: -398.009 where: short stacking energy: -168.864 Base-Backbone interact. energy: -1.370 local terms energy: -191.445253 where: bonds (distance) C4'-P energy: -36.586 bonds (distance) P-C4' energy: -36.461 flat angles C4'-P-C4' energy: -39.627 flat angles P-C4'-P energy: -26.470 tors. eta vs tors. theta energy: -52.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -578.125093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.125093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.125093 (E_RNA) where: Base-Base interactions energy: -398.295 where: short stacking energy: -156.424 Base-Backbone interact. energy: -0.254 local terms energy: -179.576030 where: bonds (distance) C4'-P energy: -34.092 bonds (distance) P-C4' energy: -35.335 flat angles C4'-P-C4' energy: -39.786 flat angles P-C4'-P energy: -22.703 tors. eta vs tors. theta energy: -47.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -515.883153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.883153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.883153 (E_RNA) where: Base-Base interactions energy: -327.795 where: short stacking energy: -152.782 Base-Backbone interact. energy: -0.933 local terms energy: -187.154934 where: bonds (distance) C4'-P energy: -42.183 bonds (distance) P-C4' energy: -38.321 flat angles C4'-P-C4' energy: -41.330 flat angles P-C4'-P energy: -22.164 tors. eta vs tors. theta energy: -43.157 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: 2 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -532.296081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.296081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.296081 (E_RNA) where: Base-Base interactions energy: -358.086 where: short stacking energy: -161.629 Base-Backbone interact. energy: 0.144 local terms energy: -174.354116 where: bonds (distance) C4'-P energy: -32.266 bonds (distance) P-C4' energy: -36.354 flat angles C4'-P-C4' energy: -33.883 flat angles P-C4'-P energy: -26.157 tors. eta vs tors. theta energy: -45.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -364.642076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.642076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.642076 (E_RNA) where: Base-Base interactions energy: -215.290 where: short stacking energy: -112.468 Base-Backbone interact. energy: -1.391 local terms energy: -147.961106 where: bonds (distance) C4'-P energy: -32.904 bonds (distance) P-C4' energy: -33.390 flat angles C4'-P-C4' energy: -42.503 flat angles P-C4'-P energy: -18.884 tors. eta vs tors. theta energy: -20.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -212.813770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.813770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.813770 (E_RNA) where: Base-Base interactions energy: -85.902 where: short stacking energy: -81.082 Base-Backbone interact. energy: -0.718 local terms energy: -126.193619 where: bonds (distance) C4'-P energy: -37.814 bonds (distance) P-C4' energy: -40.629 flat angles C4'-P-C4' energy: -34.773 flat angles P-C4'-P energy: -5.970 tors. eta vs tors. theta energy: -7.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -202.014453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.014453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.014453 (E_RNA) where: Base-Base interactions energy: -68.560 where: short stacking energy: -60.879 Base-Backbone interact. energy: 0.721 local terms energy: -134.175367 where: bonds (distance) C4'-P energy: -30.351 bonds (distance) P-C4' energy: -38.166 flat angles C4'-P-C4' energy: -27.873 flat angles P-C4'-P energy: -26.875 tors. eta vs tors. theta energy: -10.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -189.330402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.330402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.330402 (E_RNA) where: Base-Base interactions energy: -66.468 where: short stacking energy: -58.787 Base-Backbone interact. energy: -0.574 local terms energy: -122.287793 where: bonds (distance) C4'-P energy: -29.222 bonds (distance) P-C4' energy: -38.352 flat angles C4'-P-C4' energy: -31.280 flat angles P-C4'-P energy: -20.141 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: 3 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -653.679639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.679639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.679639 (E_RNA) where: Base-Base interactions energy: -447.217 where: short stacking energy: -186.734 Base-Backbone interact. energy: -1.058 local terms energy: -205.404879 where: bonds (distance) C4'-P energy: -35.492 bonds (distance) P-C4' energy: -38.977 flat angles C4'-P-C4' energy: -44.832 flat angles P-C4'-P energy: -24.612 tors. eta vs tors. theta energy: -61.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -558.121291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.121291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.121291 (E_RNA) where: Base-Base interactions energy: -378.807 where: short stacking energy: -156.111 Base-Backbone interact. energy: -0.574 local terms energy: -178.741034 where: bonds (distance) C4'-P energy: -34.816 bonds (distance) P-C4' energy: -41.803 flat angles C4'-P-C4' energy: -41.412 flat angles P-C4'-P energy: -18.549 tors. eta vs tors. theta energy: -42.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -586.793252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.793252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.793252 (E_RNA) where: Base-Base interactions energy: -386.043 where: short stacking energy: -173.228 Base-Backbone interact. energy: -1.534 local terms energy: -199.216234 where: bonds (distance) C4'-P energy: -36.109 bonds (distance) P-C4' energy: -37.967 flat angles C4'-P-C4' energy: -40.224 flat angles P-C4'-P energy: -31.247 tors. eta vs tors. theta energy: -53.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -578.468141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.468141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.468141 (E_RNA) where: Base-Base interactions energy: -393.481 where: short stacking energy: -175.008 Base-Backbone interact. energy: -0.118 local terms energy: -184.869190 where: bonds (distance) C4'-P energy: -35.110 bonds (distance) P-C4' energy: -32.291 flat angles C4'-P-C4' energy: -41.243 flat angles P-C4'-P energy: -29.166 tors. eta vs tors. theta energy: -47.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -538.082433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.082433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.082433 (E_RNA) where: Base-Base interactions energy: -370.657 where: short stacking energy: -162.998 Base-Backbone interact. energy: 0.226 local terms energy: -167.651153 where: bonds (distance) C4'-P energy: -30.886 bonds (distance) P-C4' energy: -35.963 flat angles C4'-P-C4' energy: -37.636 flat angles P-C4'-P energy: -14.309 tors. eta vs tors. theta energy: -48.856 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: 1 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -493.938994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.938994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.938994 (E_RNA) where: Base-Base interactions energy: -323.865 where: short stacking energy: -130.288 Base-Backbone interact. energy: -0.823 local terms energy: -169.251034 where: bonds (distance) C4'-P energy: -33.239 bonds (distance) P-C4' energy: -33.746 flat angles C4'-P-C4' energy: -35.350 flat angles P-C4'-P energy: -26.694 tors. eta vs tors. theta energy: -40.222 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: 78 Temperature: 1.200000 Total energy: -376.801525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.801525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.801525 (E_RNA) where: Base-Base interactions energy: -228.064 where: short stacking energy: -107.570 Base-Backbone interact. energy: -0.429 local terms energy: -148.308769 where: bonds (distance) C4'-P energy: -35.685 bonds (distance) P-C4' energy: -36.902 flat angles C4'-P-C4' energy: -35.870 flat angles P-C4'-P energy: -21.865 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: 8 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -205.954362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.954362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.954362 (E_RNA) where: Base-Base interactions energy: -84.334 where: short stacking energy: -79.248 Base-Backbone interact. energy: -0.690 local terms energy: -120.929873 where: bonds (distance) C4'-P energy: -32.827 bonds (distance) P-C4' energy: -38.191 flat angles C4'-P-C4' energy: -35.899 flat angles P-C4'-P energy: -7.484 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: 9, replica: 5 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -178.003639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.003639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.003639 (E_RNA) where: Base-Base interactions energy: -77.260 where: short stacking energy: -52.563 Base-Backbone interact. energy: -0.605 local terms energy: -100.138437 where: bonds (distance) C4'-P energy: -31.976 bonds (distance) P-C4' energy: -36.772 flat angles C4'-P-C4' energy: -26.076 flat angles P-C4'-P energy: -8.443 tors. eta vs tors. theta energy: 3.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -175.409527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.409527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.409527 (E_RNA) where: Base-Base interactions energy: -67.324 where: short stacking energy: -32.570 Base-Backbone interact. energy: 1.133 local terms energy: -109.218987 where: bonds (distance) C4'-P energy: -28.941 bonds (distance) P-C4' energy: -31.529 flat angles C4'-P-C4' energy: -28.809 flat angles P-C4'-P energy: -26.018 tors. eta vs tors. theta energy: 6.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -658.970661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.970661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.970661 (E_RNA) where: Base-Base interactions energy: -465.227 where: short stacking energy: -196.598 Base-Backbone interact. energy: -1.517 local terms energy: -192.226973 where: bonds (distance) C4'-P energy: -35.840 bonds (distance) P-C4' energy: -39.701 flat angles C4'-P-C4' energy: -34.419 flat angles P-C4'-P energy: -24.867 tors. eta vs tors. theta energy: -57.400 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: 79 Temperature: 0.950000 Total energy: -599.182566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.182566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.182566 (E_RNA) where: Base-Base interactions energy: -405.559 where: short stacking energy: -159.792 Base-Backbone interact. energy: -1.451 local terms energy: -192.172700 where: bonds (distance) C4'-P energy: -42.110 bonds (distance) P-C4' energy: -37.072 flat angles C4'-P-C4' energy: -34.095 flat angles P-C4'-P energy: -29.775 tors. eta vs tors. theta energy: -49.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -562.936808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.936808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.936808 (E_RNA) where: Base-Base interactions energy: -374.144 where: short stacking energy: -170.291 Base-Backbone interact. energy: -1.376 local terms energy: -187.415903 where: bonds (distance) C4'-P energy: -37.888 bonds (distance) P-C4' energy: -35.905 flat angles C4'-P-C4' energy: -38.980 flat angles P-C4'-P energy: -30.297 tors. eta vs tors. theta energy: -44.346 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: 6 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -555.172645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.172645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.172645 (E_RNA) where: Base-Base interactions energy: -364.388 where: short stacking energy: -170.901 Base-Backbone interact. energy: -0.085 local terms energy: -190.699937 where: bonds (distance) C4'-P energy: -38.304 bonds (distance) P-C4' energy: -37.224 flat angles C4'-P-C4' energy: -41.679 flat angles P-C4'-P energy: -25.324 tors. eta vs tors. theta energy: -48.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -531.932177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.932177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.932177 (E_RNA) where: Base-Base interactions energy: -357.043 where: short stacking energy: -151.489 Base-Backbone interact. energy: -1.746 local terms energy: -173.143215 where: bonds (distance) C4'-P energy: -34.073 bonds (distance) P-C4' energy: -35.525 flat angles C4'-P-C4' energy: -38.363 flat angles P-C4'-P energy: -18.174 tors. eta vs tors. theta energy: -47.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -479.941115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.941115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.941115 (E_RNA) where: Base-Base interactions energy: -327.477 where: short stacking energy: -134.031 Base-Backbone interact. energy: -1.255 local terms energy: -151.208804 where: bonds (distance) C4'-P energy: -29.714 bonds (distance) P-C4' energy: -29.608 flat angles C4'-P-C4' energy: -34.379 flat angles P-C4'-P energy: -22.319 tors. eta vs tors. theta energy: -35.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -359.395329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.395329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.395329 (E_RNA) where: Base-Base interactions energy: -228.219 where: short stacking energy: -95.843 Base-Backbone interact. energy: 3.421 local terms energy: -134.597134 where: bonds (distance) C4'-P energy: -28.037 bonds (distance) P-C4' energy: -34.530 flat angles C4'-P-C4' energy: -37.628 flat angles P-C4'-P energy: -19.513 tors. eta vs tors. theta energy: -14.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -185.501358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.501358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.501358 (E_RNA) where: Base-Base interactions energy: -66.887 where: short stacking energy: -57.718 Base-Backbone interact. energy: -1.438 local terms energy: -117.176376 where: bonds (distance) C4'-P energy: -29.826 bonds (distance) P-C4' energy: -36.776 flat angles C4'-P-C4' energy: -27.488 flat angles P-C4'-P energy: -19.476 tors. eta vs tors. theta energy: -3.611 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: 5 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -172.676304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.676304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.676304 (E_RNA) where: Base-Base interactions energy: -52.237 where: short stacking energy: -35.409 Base-Backbone interact. energy: -0.459 local terms energy: -119.980264 where: bonds (distance) C4'-P energy: -37.956 bonds (distance) P-C4' energy: -36.788 flat angles C4'-P-C4' energy: -33.835 flat angles P-C4'-P energy: -24.244 tors. eta vs tors. theta energy: 12.843 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: 7 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -194.334273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.334273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.334273 (E_RNA) where: Base-Base interactions energy: -92.387 where: short stacking energy: -42.357 Base-Backbone interact. energy: -1.542 local terms energy: -100.404790 where: bonds (distance) C4'-P energy: -23.773 bonds (distance) P-C4' energy: -35.674 flat angles C4'-P-C4' energy: -19.769 flat angles P-C4'-P energy: -17.749 tors. eta vs tors. theta energy: -3.439 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: 3 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -651.883817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.883817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.883817 (E_RNA) where: Base-Base interactions energy: -448.962 where: short stacking energy: -184.226 Base-Backbone interact. energy: -2.693 local terms energy: -200.228806 where: bonds (distance) C4'-P energy: -36.116 bonds (distance) P-C4' energy: -36.622 flat angles C4'-P-C4' energy: -44.180 flat angles P-C4'-P energy: -25.939 tors. eta vs tors. theta energy: -57.372 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: 10 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -597.032489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.032489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.032489 (E_RNA) where: Base-Base interactions energy: -394.199 where: short stacking energy: -175.509 Base-Backbone interact. energy: -0.667 local terms energy: -202.166259 where: bonds (distance) C4'-P energy: -33.558 bonds (distance) P-C4' energy: -39.404 flat angles C4'-P-C4' energy: -43.720 flat angles P-C4'-P energy: -29.442 tors. eta vs tors. theta energy: -56.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -534.646159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.646159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.646159 (E_RNA) where: Base-Base interactions energy: -347.863 where: short stacking energy: -150.992 Base-Backbone interact. energy: 0.764 local terms energy: -187.547533 where: bonds (distance) C4'-P energy: -37.808 bonds (distance) P-C4' energy: -42.135 flat angles C4'-P-C4' energy: -35.233 flat angles P-C4'-P energy: -28.529 tors. eta vs tors. theta energy: -43.842 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: 80 Temperature: 1.050000 Total energy: -532.335852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.335852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.335852 (E_RNA) where: Base-Base interactions energy: -343.995 where: short stacking energy: -139.734 Base-Backbone interact. energy: -0.399 local terms energy: -187.941479 where: bonds (distance) C4'-P energy: -42.197 bonds (distance) P-C4' energy: -36.100 flat angles C4'-P-C4' energy: -43.463 flat angles P-C4'-P energy: -30.754 tors. eta vs tors. theta energy: -35.428 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: 5, replica: 2 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -529.027621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.027621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.027621 (E_RNA) where: Base-Base interactions energy: -345.806 where: short stacking energy: -159.169 Base-Backbone interact. energy: -0.687 local terms energy: -182.533833 where: bonds (distance) C4'-P energy: -33.870 bonds (distance) P-C4' energy: -40.471 flat angles C4'-P-C4' energy: -38.206 flat angles P-C4'-P energy: -26.902 tors. eta vs tors. theta energy: -43.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -482.252934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.252934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.252934 (E_RNA) where: Base-Base interactions energy: -334.206 where: short stacking energy: -130.150 Base-Backbone interact. energy: 0.212 local terms energy: -148.258700 where: bonds (distance) C4'-P energy: -34.834 bonds (distance) P-C4' energy: -27.561 flat angles C4'-P-C4' energy: -35.208 flat angles P-C4'-P energy: -22.209 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: 7, replica: 9 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -428.139637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.139637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.139637 (E_RNA) where: Base-Base interactions energy: -281.155 where: short stacking energy: -118.777 Base-Backbone interact. energy: -0.825 local terms energy: -146.159513 where: bonds (distance) C4'-P energy: -39.932 bonds (distance) P-C4' energy: -26.422 flat angles C4'-P-C4' energy: -29.281 flat angles P-C4'-P energy: -20.152 tors. eta vs tors. theta energy: -30.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -202.660888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.660888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.660888 (E_RNA) where: Base-Base interactions energy: -87.103 where: short stacking energy: -57.281 Base-Backbone interact. energy: -0.921 local terms energy: -114.636731 where: bonds (distance) C4'-P energy: -31.688 bonds (distance) P-C4' energy: -30.192 flat angles C4'-P-C4' energy: -25.330 flat angles P-C4'-P energy: -27.418 tors. eta vs tors. theta energy: -0.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -184.579435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.579435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.579435 (E_RNA) where: Base-Base interactions energy: -64.191 where: short stacking energy: -64.069 Base-Backbone interact. energy: 1.071 local terms energy: -121.459522 where: bonds (distance) C4'-P energy: -37.178 bonds (distance) P-C4' energy: -37.959 flat angles C4'-P-C4' energy: -23.460 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: -1.113 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: 7 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -167.463410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.463410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.463410 (E_RNA) where: Base-Base interactions energy: -61.981 where: short stacking energy: -43.204 Base-Backbone interact. energy: 1.664 local terms energy: -107.146003 where: bonds (distance) C4'-P energy: -32.068 bonds (distance) P-C4' energy: -34.194 flat angles C4'-P-C4' energy: -33.030 flat angles P-C4'-P energy: -16.510 tors. eta vs tors. theta energy: 8.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -652.474233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.474233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.474233 (E_RNA) where: Base-Base interactions energy: -451.187 where: short stacking energy: -190.121 Base-Backbone interact. energy: -1.183 local terms energy: -200.104138 where: bonds (distance) C4'-P energy: -38.145 bonds (distance) P-C4' energy: -34.743 flat angles C4'-P-C4' energy: -43.318 flat angles P-C4'-P energy: -23.173 tors. eta vs tors. theta energy: -60.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -586.043616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.043616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.043616 (E_RNA) where: Base-Base interactions energy: -404.240 where: short stacking energy: -179.030 Base-Backbone interact. energy: 2.276 local terms energy: -184.079595 where: bonds (distance) C4'-P energy: -30.649 bonds (distance) P-C4' energy: -38.655 flat angles C4'-P-C4' energy: -37.928 flat angles P-C4'-P energy: -26.305 tors. eta vs tors. theta energy: -50.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -553.704660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.704660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.704660 (E_RNA) where: Base-Base interactions energy: -370.784 where: short stacking energy: -173.948 Base-Backbone interact. energy: -0.629 local terms energy: -182.291070 where: bonds (distance) C4'-P energy: -34.844 bonds (distance) P-C4' energy: -33.954 flat angles C4'-P-C4' energy: -39.380 flat angles P-C4'-P energy: -28.193 tors. eta vs tors. theta energy: -45.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -523.739834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.739834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.739834 (E_RNA) where: Base-Base interactions energy: -346.477 where: short stacking energy: -142.976 Base-Backbone interact. energy: -1.054 local terms energy: -176.208357 where: bonds (distance) C4'-P energy: -41.065 bonds (distance) P-C4' energy: -39.264 flat angles C4'-P-C4' energy: -35.492 flat angles P-C4'-P energy: -22.581 tors. eta vs tors. theta energy: -37.805 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: 5, replica: 4 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -504.591970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.591970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.591970 (E_RNA) where: Base-Base interactions energy: -336.706 where: short stacking energy: -145.187 Base-Backbone interact. energy: -1.051 local terms energy: -166.835240 where: bonds (distance) C4'-P energy: -39.098 bonds (distance) P-C4' energy: -33.888 flat angles C4'-P-C4' energy: -33.162 flat angles P-C4'-P energy: -23.682 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: 6, replica: 1 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -513.068514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.068514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.068514 (E_RNA) where: Base-Base interactions energy: -351.069 where: short stacking energy: -152.030 Base-Backbone interact. energy: 1.548 local terms energy: -163.547991 where: bonds (distance) C4'-P energy: -30.669 bonds (distance) P-C4' energy: -35.760 flat angles C4'-P-C4' energy: -36.645 flat angles P-C4'-P energy: -27.903 tors. eta vs tors. theta energy: -32.571 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: 7, replica: 9 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -386.890306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.890306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.890306 (E_RNA) where: Base-Base interactions energy: -254.119 where: short stacking energy: -117.244 Base-Backbone interact. energy: -0.586 local terms energy: -132.185286 where: bonds (distance) C4'-P energy: -31.615 bonds (distance) P-C4' energy: -32.845 flat angles C4'-P-C4' energy: -29.804 flat angles P-C4'-P energy: -21.475 tors. eta vs tors. theta energy: -16.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -194.339544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.339544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.339544 (E_RNA) where: Base-Base interactions energy: -97.137 where: short stacking energy: -69.711 Base-Backbone interact. energy: -0.636 local terms energy: -96.567497 where: bonds (distance) C4'-P energy: -27.847 bonds (distance) P-C4' energy: -30.761 flat angles C4'-P-C4' energy: -28.137 flat angles P-C4'-P energy: -11.611 tors. eta vs tors. theta energy: 1.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -198.751453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.751453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.751453 (E_RNA) where: Base-Base interactions energy: -71.678 where: short stacking energy: -69.070 Base-Backbone interact. energy: -1.304 local terms energy: -125.769016 where: bonds (distance) C4'-P energy: -35.741 bonds (distance) P-C4' energy: -24.926 flat angles C4'-P-C4' energy: -34.926 flat angles P-C4'-P energy: -24.524 tors. eta vs tors. theta energy: -5.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -200.132493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.132493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.132493 (E_RNA) where: Base-Base interactions energy: -82.866 where: short stacking energy: -40.923 Base-Backbone interact. energy: -0.394 local terms energy: -116.871874 where: bonds (distance) C4'-P energy: -39.973 bonds (distance) P-C4' energy: -35.149 flat angles C4'-P-C4' energy: -30.195 flat angles P-C4'-P energy: -17.641 tors. eta vs tors. theta energy: 6.087 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: 3 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -637.924659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.924659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.924659 (E_RNA) where: Base-Base interactions energy: -443.741 where: short stacking energy: -176.636 Base-Backbone interact. energy: -3.068 local terms energy: -191.116322 where: bonds (distance) C4'-P energy: -40.652 bonds (distance) P-C4' energy: -26.408 flat angles C4'-P-C4' energy: -42.891 flat angles P-C4'-P energy: -27.634 tors. eta vs tors. theta energy: -53.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -604.491188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.491188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.491188 (E_RNA) where: Base-Base interactions energy: -416.233 where: short stacking energy: -182.706 Base-Backbone interact. energy: -0.325 local terms energy: -187.933727 where: bonds (distance) C4'-P energy: -31.592 bonds (distance) P-C4' energy: -27.252 flat angles C4'-P-C4' energy: -41.972 flat angles P-C4'-P energy: -29.416 tors. eta vs tors. theta energy: -57.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -570.629776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.629776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.629776 (E_RNA) where: Base-Base interactions energy: -391.277 where: short stacking energy: -175.288 Base-Backbone interact. energy: -1.731 local terms energy: -177.621743 where: bonds (distance) C4'-P energy: -33.313 bonds (distance) P-C4' energy: -32.760 flat angles C4'-P-C4' energy: -41.588 flat angles P-C4'-P energy: -25.401 tors. eta vs tors. theta energy: -44.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -544.590545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.590545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.590545 (E_RNA) where: Base-Base interactions energy: -374.846 where: short stacking energy: -171.750 Base-Backbone interact. energy: 0.245 local terms energy: -169.990057 where: bonds (distance) C4'-P energy: -38.445 bonds (distance) P-C4' energy: -32.527 flat angles C4'-P-C4' energy: -37.707 flat angles P-C4'-P energy: -17.611 tors. eta vs tors. theta energy: -43.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -542.840052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.840052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.840052 (E_RNA) where: Base-Base interactions energy: -374.519 where: short stacking energy: -166.857 Base-Backbone interact. energy: 0.864 local terms energy: -169.185002 where: bonds (distance) C4'-P energy: -41.032 bonds (distance) P-C4' energy: -25.565 flat angles C4'-P-C4' energy: -34.424 flat angles P-C4'-P energy: -24.399 tors. eta vs tors. theta energy: -43.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -502.765724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.765724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.765724 (E_RNA) where: Base-Base interactions energy: -339.324 where: short stacking energy: -159.311 Base-Backbone interact. energy: 0.577 local terms energy: -164.018789 where: bonds (distance) C4'-P energy: -32.248 bonds (distance) P-C4' energy: -25.624 flat angles C4'-P-C4' energy: -36.302 flat angles P-C4'-P energy: -27.915 tors. eta vs tors. theta energy: -41.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -418.929273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.929273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.929273 (E_RNA) where: Base-Base interactions energy: -261.636 where: short stacking energy: -108.085 Base-Backbone interact. energy: -2.340 local terms energy: -154.953121 where: bonds (distance) C4'-P energy: -30.829 bonds (distance) P-C4' energy: -37.912 flat angles C4'-P-C4' energy: -36.218 flat angles P-C4'-P energy: -24.109 tors. eta vs tors. theta energy: -25.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -188.711767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.711767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.711767 (E_RNA) where: Base-Base interactions energy: -75.395 where: short stacking energy: -54.160 Base-Backbone interact. energy: -1.789 local terms energy: -111.528590 where: bonds (distance) C4'-P energy: -26.426 bonds (distance) P-C4' energy: -38.652 flat angles C4'-P-C4' energy: -24.849 flat angles P-C4'-P energy: -19.582 tors. eta vs tors. theta energy: -2.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -166.510979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.510979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.510979 (E_RNA) where: Base-Base interactions energy: -56.993 where: short stacking energy: -38.620 Base-Backbone interact. energy: 0.182 local terms energy: -109.699792 where: bonds (distance) C4'-P energy: -32.662 bonds (distance) P-C4' energy: -32.005 flat angles C4'-P-C4' energy: -28.720 flat angles P-C4'-P energy: -28.940 tors. eta vs tors. theta energy: 12.627 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: 8 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -182.990316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.990316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.990316 (E_RNA) where: Base-Base interactions energy: -74.460 where: short stacking energy: -51.278 Base-Backbone interact. energy: 0.919 local terms energy: -109.449435 where: bonds (distance) C4'-P energy: -31.244 bonds (distance) P-C4' energy: -39.367 flat angles C4'-P-C4' energy: -18.233 flat angles P-C4'-P energy: -16.447 tors. eta vs tors. theta energy: -4.158 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: 1, replica: 3 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -653.854174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.854174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.854174 (E_RNA) where: Base-Base interactions energy: -460.332 where: short stacking energy: -195.345 Base-Backbone interact. energy: -1.565 local terms energy: -191.957381 where: bonds (distance) C4'-P energy: -30.121 bonds (distance) P-C4' energy: -39.602 flat angles C4'-P-C4' energy: -40.387 flat angles P-C4'-P energy: -25.148 tors. eta vs tors. theta energy: -56.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -572.547920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.547920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.547920 (E_RNA) where: Base-Base interactions energy: -383.078 where: short stacking energy: -171.749 Base-Backbone interact. energy: -0.327 local terms energy: -189.142705 where: bonds (distance) C4'-P energy: -37.107 bonds (distance) P-C4' energy: -40.539 flat angles C4'-P-C4' energy: -39.625 flat angles P-C4'-P energy: -30.178 tors. eta vs tors. theta energy: -41.694 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: 10 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -577.421962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.421962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.421962 (E_RNA) where: Base-Base interactions energy: -383.421 where: short stacking energy: -172.271 Base-Backbone interact. energy: -0.097 local terms energy: -193.904166 where: bonds (distance) C4'-P energy: -36.457 bonds (distance) P-C4' energy: -30.757 flat angles C4'-P-C4' energy: -39.729 flat angles P-C4'-P energy: -31.080 tors. eta vs tors. theta energy: -55.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -542.786186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.786186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.786186 (E_RNA) where: Base-Base interactions energy: -375.018 where: short stacking energy: -159.814 Base-Backbone interact. energy: -1.227 local terms energy: -166.541821 where: bonds (distance) C4'-P energy: -32.690 bonds (distance) P-C4' energy: -35.032 flat angles C4'-P-C4' energy: -37.117 flat angles P-C4'-P energy: -23.264 tors. eta vs tors. theta energy: -38.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -521.122340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.122340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.122340 (E_RNA) where: Base-Base interactions energy: -344.612 where: short stacking energy: -143.217 Base-Backbone interact. energy: -0.193 local terms energy: -176.316887 where: bonds (distance) C4'-P energy: -38.757 bonds (distance) P-C4' energy: -36.408 flat angles C4'-P-C4' energy: -33.720 flat angles P-C4'-P energy: -26.172 tors. eta vs tors. theta energy: -41.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -485.867574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.867574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.867574 (E_RNA) where: Base-Base interactions energy: -326.653 where: short stacking energy: -139.021 Base-Backbone interact. energy: 0.166 local terms energy: -159.380755 where: bonds (distance) C4'-P energy: -37.715 bonds (distance) P-C4' energy: -35.265 flat angles C4'-P-C4' energy: -35.814 flat angles P-C4'-P energy: -18.949 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: 7, replica: 9 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -436.931822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.931822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.931822 (E_RNA) where: Base-Base interactions energy: -286.432 where: short stacking energy: -115.356 Base-Backbone interact. energy: 2.402 local terms energy: -152.901258 where: bonds (distance) C4'-P energy: -33.033 bonds (distance) P-C4' energy: -32.949 flat angles C4'-P-C4' energy: -32.136 flat angles P-C4'-P energy: -21.690 tors. eta vs tors. theta energy: -33.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -196.563603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.563603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.563603 (E_RNA) where: Base-Base interactions energy: -73.283 where: short stacking energy: -61.107 Base-Backbone interact. energy: -0.369 local terms energy: -122.911155 where: bonds (distance) C4'-P energy: -28.563 bonds (distance) P-C4' energy: -40.037 flat angles C4'-P-C4' energy: -26.781 flat angles P-C4'-P energy: -23.595 tors. eta vs tors. theta energy: -3.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -214.037329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.037329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.037329 (E_RNA) where: Base-Base interactions energy: -106.913 where: short stacking energy: -79.449 Base-Backbone interact. energy: -0.570 local terms energy: -106.554523 where: bonds (distance) C4'-P energy: -23.971 bonds (distance) P-C4' energy: -25.720 flat angles C4'-P-C4' energy: -22.578 flat angles P-C4'-P energy: -22.166 tors. eta vs tors. theta energy: -12.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -187.239436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.239436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.239436 (E_RNA) where: Base-Base interactions energy: -68.821 where: short stacking energy: -56.485 Base-Backbone interact. energy: 0.438 local terms energy: -118.856599 where: bonds (distance) C4'-P energy: -35.249 bonds (distance) P-C4' energy: -41.337 flat angles C4'-P-C4' energy: -23.053 flat angles P-C4'-P energy: -22.771 tors. eta vs tors. theta energy: 3.553 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: 1, replica: 3 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -654.290170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.290170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.290170 (E_RNA) where: Base-Base interactions energy: -453.750 where: short stacking energy: -185.965 Base-Backbone interact. energy: -0.622 local terms energy: -199.917900 where: bonds (distance) C4'-P energy: -36.474 bonds (distance) P-C4' energy: -36.318 flat angles C4'-P-C4' energy: -42.461 flat angles P-C4'-P energy: -25.596 tors. eta vs tors. theta energy: -59.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -578.014427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.014427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.014427 (E_RNA) where: Base-Base interactions energy: -391.715 where: short stacking energy: -178.261 Base-Backbone interact. energy: -2.156 local terms energy: -184.143418 where: bonds (distance) C4'-P energy: -34.031 bonds (distance) P-C4' energy: -38.837 flat angles C4'-P-C4' energy: -39.184 flat angles P-C4'-P energy: -22.737 tors. eta vs tors. theta energy: -49.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -600.485068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.485068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.485068 (E_RNA) where: Base-Base interactions energy: -401.229 where: short stacking energy: -173.177 Base-Backbone interact. energy: 0.304 local terms energy: -199.559705 where: bonds (distance) C4'-P energy: -39.229 bonds (distance) P-C4' energy: -40.794 flat angles C4'-P-C4' energy: -37.082 flat angles P-C4'-P energy: -26.255 tors. eta vs tors. theta energy: -56.200 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: 1 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -555.423877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.423877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.423877 (E_RNA) where: Base-Base interactions energy: -376.426 where: short stacking energy: -156.769 Base-Backbone interact. energy: -1.334 local terms energy: -177.663878 where: bonds (distance) C4'-P energy: -33.944 bonds (distance) P-C4' energy: -32.857 flat angles C4'-P-C4' energy: -41.548 flat angles P-C4'-P energy: -20.222 tors. eta vs tors. theta energy: -49.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -491.510997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.510997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.510997 (E_RNA) where: Base-Base interactions energy: -321.400 where: short stacking energy: -146.750 Base-Backbone interact. energy: -0.266 local terms energy: -169.845514 where: bonds (distance) C4'-P energy: -31.133 bonds (distance) P-C4' energy: -31.256 flat angles C4'-P-C4' energy: -41.544 flat angles P-C4'-P energy: -24.249 tors. eta vs tors. theta energy: -41.665 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: 6, replica: 4 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -465.582491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.582491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.582491 (E_RNA) where: Base-Base interactions energy: -297.174 where: short stacking energy: -137.874 Base-Backbone interact. energy: -0.376 local terms energy: -168.031865 where: bonds (distance) C4'-P energy: -39.094 bonds (distance) P-C4' energy: -29.461 flat angles C4'-P-C4' energy: -41.083 flat angles P-C4'-P energy: -21.803 tors. eta vs tors. theta energy: -36.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -427.879787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.879787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.879787 (E_RNA) where: Base-Base interactions energy: -270.930 where: short stacking energy: -122.672 Base-Backbone interact. energy: -0.869 local terms energy: -156.080855 where: bonds (distance) C4'-P energy: -30.168 bonds (distance) P-C4' energy: -35.259 flat angles C4'-P-C4' energy: -37.763 flat angles P-C4'-P energy: -25.218 tors. eta vs tors. theta energy: -27.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -276.526723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.526723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.526723 (E_RNA) where: Base-Base interactions energy: -144.387 where: short stacking energy: -75.743 Base-Backbone interact. energy: -1.814 local terms energy: -130.325407 where: bonds (distance) C4'-P energy: -27.545 bonds (distance) P-C4' energy: -32.525 flat angles C4'-P-C4' energy: -35.843 flat angles P-C4'-P energy: -22.855 tors. eta vs tors. theta energy: -11.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -237.160309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.160309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.160309 (E_RNA) where: Base-Base interactions energy: -128.826 where: short stacking energy: -73.928 Base-Backbone interact. energy: -2.549 local terms energy: -105.785442 where: bonds (distance) C4'-P energy: -27.983 bonds (distance) P-C4' energy: -24.393 flat angles C4'-P-C4' energy: -34.591 flat angles P-C4'-P energy: -18.711 tors. eta vs tors. theta energy: -0.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -154.991562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.991562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.991562 (E_RNA) where: Base-Base interactions energy: -58.349 where: short stacking energy: -47.426 Base-Backbone interact. energy: 2.119 local terms energy: -98.761246 where: bonds (distance) C4'-P energy: -33.243 bonds (distance) P-C4' energy: -26.511 flat angles C4'-P-C4' energy: -30.491 flat angles P-C4'-P energy: -15.582 tors. eta vs tors. theta energy: 7.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -651.987838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.987838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.987838 (E_RNA) where: Base-Base interactions energy: -455.769 where: short stacking energy: -194.710 Base-Backbone interact. energy: 0.306 local terms energy: -196.524678 where: bonds (distance) C4'-P energy: -33.319 bonds (distance) P-C4' energy: -35.105 flat angles C4'-P-C4' energy: -42.121 flat angles P-C4'-P energy: -33.970 tors. eta vs tors. theta energy: -52.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -601.660901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.660901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.660901 (E_RNA) where: Base-Base interactions energy: -413.679 where: short stacking energy: -161.442 Base-Backbone interact. energy: -1.779 local terms energy: -186.202939 where: bonds (distance) C4'-P energy: -33.211 bonds (distance) P-C4' energy: -40.226 flat angles C4'-P-C4' energy: -42.829 flat angles P-C4'-P energy: -26.718 tors. eta vs tors. theta energy: -43.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -566.041212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.041212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.041212 (E_RNA) where: Base-Base interactions energy: -382.444 where: short stacking energy: -173.046 Base-Backbone interact. energy: -2.706 local terms energy: -180.891009 where: bonds (distance) C4'-P energy: -30.607 bonds (distance) P-C4' energy: -39.952 flat angles C4'-P-C4' energy: -42.855 flat angles P-C4'-P energy: -19.948 tors. eta vs tors. theta energy: -47.528 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: 4, replica: 1 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -554.434576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.434576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.434576 (E_RNA) where: Base-Base interactions energy: -373.685 where: short stacking energy: -168.402 Base-Backbone interact. energy: -0.817 local terms energy: -179.932185 where: bonds (distance) C4'-P energy: -34.724 bonds (distance) P-C4' energy: -43.069 flat angles C4'-P-C4' energy: -38.335 flat angles P-C4'-P energy: -16.512 tors. eta vs tors. theta energy: -47.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -461.937309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.937309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.937309 (E_RNA) where: Base-Base interactions energy: -308.724 where: short stacking energy: -148.124 Base-Backbone interact. energy: 3.707 local terms energy: -156.921106 where: bonds (distance) C4'-P energy: -37.874 bonds (distance) P-C4' energy: -37.924 flat angles C4'-P-C4' energy: -34.012 flat angles P-C4'-P energy: -15.252 tors. eta vs tors. theta energy: -31.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -475.316094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.316094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.316094 (E_RNA) where: Base-Base interactions energy: -309.883 where: short stacking energy: -137.486 Base-Backbone interact. energy: -1.516 local terms energy: -163.916728 where: bonds (distance) C4'-P energy: -32.330 bonds (distance) P-C4' energy: -38.151 flat angles C4'-P-C4' energy: -35.159 flat angles P-C4'-P energy: -23.817 tors. eta vs tors. theta energy: -34.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -387.904080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.904080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.904080 (E_RNA) where: Base-Base interactions energy: -258.276 where: short stacking energy: -94.921 Base-Backbone interact. energy: -0.316 local terms energy: -129.311884 where: bonds (distance) C4'-P energy: -37.387 bonds (distance) P-C4' energy: -32.856 flat angles C4'-P-C4' energy: -24.093 flat angles P-C4'-P energy: -14.166 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: 8, replica: 5 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -211.942233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.942233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.942233 (E_RNA) where: Base-Base interactions energy: -85.419 where: short stacking energy: -58.671 Base-Backbone interact. energy: -1.594 local terms energy: -124.928734 where: bonds (distance) C4'-P energy: -36.881 bonds (distance) P-C4' energy: -32.423 flat angles C4'-P-C4' energy: -35.003 flat angles P-C4'-P energy: -20.222 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: 9, replica: 7 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -242.130926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.130926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.130926 (E_RNA) where: Base-Base interactions energy: -127.233 where: short stacking energy: -57.453 Base-Backbone interact. energy: -0.951 local terms energy: -113.947516 where: bonds (distance) C4'-P energy: -34.283 bonds (distance) P-C4' energy: -37.272 flat angles C4'-P-C4' energy: -25.158 flat angles P-C4'-P energy: -8.648 tors. eta vs tors. theta energy: -8.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -209.725254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.725254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.725254 (E_RNA) where: Base-Base interactions energy: -98.510 where: short stacking energy: -61.914 Base-Backbone interact. energy: -0.787 local terms energy: -110.428375 where: bonds (distance) C4'-P energy: -23.952 bonds (distance) P-C4' energy: -31.471 flat angles C4'-P-C4' energy: -31.111 flat angles P-C4'-P energy: -21.248 tors. eta vs tors. theta energy: -2.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -661.120168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.120168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.120168 (E_RNA) where: Base-Base interactions energy: -461.233 where: short stacking energy: -190.691 Base-Backbone interact. energy: -0.233 local terms energy: -199.654586 where: bonds (distance) C4'-P energy: -33.999 bonds (distance) P-C4' energy: -41.171 flat angles C4'-P-C4' energy: -41.839 flat angles P-C4'-P energy: -24.764 tors. eta vs tors. theta energy: -57.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -623.423592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.423592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.423592 (E_RNA) where: Base-Base interactions energy: -426.214 where: short stacking energy: -184.563 Base-Backbone interact. energy: -1.272 local terms energy: -195.938189 where: bonds (distance) C4'-P energy: -37.261 bonds (distance) P-C4' energy: -32.123 flat angles C4'-P-C4' energy: -42.695 flat angles P-C4'-P energy: -31.346 tors. eta vs tors. theta energy: -52.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -558.322826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.322826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.322826 (E_RNA) where: Base-Base interactions energy: -370.249 where: short stacking energy: -163.714 Base-Backbone interact. energy: -1.103 local terms energy: -186.971060 where: bonds (distance) C4'-P energy: -31.716 bonds (distance) P-C4' energy: -38.564 flat angles C4'-P-C4' energy: -36.926 flat angles P-C4'-P energy: -34.296 tors. eta vs tors. theta energy: -45.469 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: 1 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -547.884537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.884537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.884537 (E_RNA) where: Base-Base interactions energy: -370.168 where: short stacking energy: -161.264 Base-Backbone interact. energy: -0.520 local terms energy: -177.196568 where: bonds (distance) C4'-P energy: -35.056 bonds (distance) P-C4' energy: -35.942 flat angles C4'-P-C4' energy: -39.248 flat angles P-C4'-P energy: -25.285 tors. eta vs tors. theta energy: -41.666 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: 86 Temperature: 1.100000 Total energy: -528.619045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.619045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.619045 (E_RNA) where: Base-Base interactions energy: -369.309 where: short stacking energy: -142.833 Base-Backbone interact. energy: -1.096 local terms energy: -158.213837 where: bonds (distance) C4'-P energy: -30.821 bonds (distance) P-C4' energy: -36.732 flat angles C4'-P-C4' energy: -31.229 flat angles P-C4'-P energy: -24.326 tors. eta vs tors. theta energy: -35.105 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: 6, replica: 2 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -472.031009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.031009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.031009 (E_RNA) where: Base-Base interactions energy: -317.102 where: short stacking energy: -151.270 Base-Backbone interact. energy: 4.338 local terms energy: -159.267083 where: bonds (distance) C4'-P energy: -25.967 bonds (distance) P-C4' energy: -39.393 flat angles C4'-P-C4' energy: -30.606 flat angles P-C4'-P energy: -30.962 tors. eta vs tors. theta energy: -32.339 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: 9 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -370.638700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.638700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.638700 (E_RNA) where: Base-Base interactions energy: -245.747 where: short stacking energy: -113.134 Base-Backbone interact. energy: -0.356 local terms energy: -124.535366 where: bonds (distance) C4'-P energy: -31.073 bonds (distance) P-C4' energy: -34.069 flat angles C4'-P-C4' energy: -23.462 flat angles P-C4'-P energy: -16.824 tors. eta vs tors. theta energy: -19.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -184.978918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.978918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.978918 (E_RNA) where: Base-Base interactions energy: -67.721 where: short stacking energy: -55.865 Base-Backbone interact. energy: 0.246 local terms energy: -117.504354 where: bonds (distance) C4'-P energy: -28.790 bonds (distance) P-C4' energy: -31.348 flat angles C4'-P-C4' energy: -28.643 flat angles P-C4'-P energy: -23.045 tors. eta vs tors. theta energy: -5.679 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: 7 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -247.529239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.529239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.529239 (E_RNA) where: Base-Base interactions energy: -147.149 where: short stacking energy: -81.674 Base-Backbone interact. energy: 0.505 local terms energy: -100.884750 where: bonds (distance) C4'-P energy: -28.028 bonds (distance) P-C4' energy: -31.231 flat angles C4'-P-C4' energy: -17.894 flat angles P-C4'-P energy: -11.306 tors. eta vs tors. theta energy: -12.427 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: 10, replica: 8 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -213.093431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.093431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.093431 (E_RNA) where: Base-Base interactions energy: -94.170 where: short stacking energy: -56.204 Base-Backbone interact. energy: -0.216 local terms energy: -118.706619 where: bonds (distance) C4'-P energy: -30.178 bonds (distance) P-C4' energy: -37.583 flat angles C4'-P-C4' energy: -22.338 flat angles P-C4'-P energy: -21.489 tors. eta vs tors. theta energy: -7.117 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: 3 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -639.341327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.341327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.341327 (E_RNA) where: Base-Base interactions energy: -447.641 where: short stacking energy: -176.154 Base-Backbone interact. energy: -1.334 local terms energy: -190.366465 where: bonds (distance) C4'-P energy: -38.354 bonds (distance) P-C4' energy: -37.621 flat angles C4'-P-C4' energy: -44.109 flat angles P-C4'-P energy: -20.834 tors. eta vs tors. theta energy: -49.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -630.013960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.013960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.013960 (E_RNA) where: Base-Base interactions energy: -448.440 where: short stacking energy: -185.991 Base-Backbone interact. energy: -1.575 local terms energy: -179.998433 where: bonds (distance) C4'-P energy: -33.433 bonds (distance) P-C4' energy: -36.838 flat angles C4'-P-C4' energy: -33.320 flat angles P-C4'-P energy: -26.450 tors. eta vs tors. theta energy: -49.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -579.663594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.663594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.663594 (E_RNA) where: Base-Base interactions energy: -393.315 where: short stacking energy: -174.096 Base-Backbone interact. energy: -0.505 local terms energy: -185.842817 where: bonds (distance) C4'-P energy: -32.752 bonds (distance) P-C4' energy: -36.282 flat angles C4'-P-C4' energy: -38.983 flat angles P-C4'-P energy: -28.634 tors. eta vs tors. theta energy: -49.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -553.799387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.799387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.799387 (E_RNA) where: Base-Base interactions energy: -375.985 where: short stacking energy: -149.998 Base-Backbone interact. energy: -0.640 local terms energy: -177.174563 where: bonds (distance) C4'-P energy: -30.100 bonds (distance) P-C4' energy: -36.473 flat angles C4'-P-C4' energy: -35.054 flat angles P-C4'-P energy: -31.201 tors. eta vs tors. theta energy: -44.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -514.950753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.950753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.950753 (E_RNA) where: Base-Base interactions energy: -368.370 where: short stacking energy: -142.376 Base-Backbone interact. energy: 1.253 local terms energy: -147.833889 where: bonds (distance) C4'-P energy: -29.543 bonds (distance) P-C4' energy: -24.865 flat angles C4'-P-C4' energy: -32.128 flat angles P-C4'-P energy: -25.145 tors. eta vs tors. theta energy: -36.152 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: 2 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -492.514710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.514710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.514710 (E_RNA) where: Base-Base interactions energy: -342.871 where: short stacking energy: -158.370 Base-Backbone interact. energy: -0.673 local terms energy: -148.970753 where: bonds (distance) C4'-P energy: -28.342 bonds (distance) P-C4' energy: -25.964 flat angles C4'-P-C4' energy: -35.543 flat angles P-C4'-P energy: -20.110 tors. eta vs tors. theta energy: -39.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -349.327830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.327830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.327830 (E_RNA) where: Base-Base interactions energy: -212.040 where: short stacking energy: -99.121 Base-Backbone interact. energy: -0.767 local terms energy: -136.520968 where: bonds (distance) C4'-P energy: -34.384 bonds (distance) P-C4' energy: -30.856 flat angles C4'-P-C4' energy: -30.605 flat angles P-C4'-P energy: -23.395 tors. eta vs tors. theta energy: -17.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -273.132564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.132564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.132564 (E_RNA) where: Base-Base interactions energy: -143.598 where: short stacking energy: -76.919 Base-Backbone interact. energy: -1.132 local terms energy: -128.402112 where: bonds (distance) C4'-P energy: -33.319 bonds (distance) P-C4' energy: -34.659 flat angles C4'-P-C4' energy: -27.954 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: -11.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -171.626351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.626351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.626351 (E_RNA) where: Base-Base interactions energy: -64.377 where: short stacking energy: -49.385 Base-Backbone interact. energy: -0.249 local terms energy: -107.000221 where: bonds (distance) C4'-P energy: -32.594 bonds (distance) P-C4' energy: -29.059 flat angles C4'-P-C4' energy: -30.287 flat angles P-C4'-P energy: -14.489 tors. eta vs tors. theta energy: -0.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -183.384868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.384868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.384868 (E_RNA) where: Base-Base interactions energy: -82.313 where: short stacking energy: -61.268 Base-Backbone interact. energy: 4.817 local terms energy: -105.888563 where: bonds (distance) C4'-P energy: -26.010 bonds (distance) P-C4' energy: -29.201 flat angles C4'-P-C4' energy: -34.791 flat angles P-C4'-P energy: -16.932 tors. eta vs tors. theta energy: 1.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -652.181549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.181549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.181549 (E_RNA) where: Base-Base interactions energy: -452.459 where: short stacking energy: -187.101 Base-Backbone interact. energy: 0.140 local terms energy: -199.862025 where: bonds (distance) C4'-P energy: -37.687 bonds (distance) P-C4' energy: -38.271 flat angles C4'-P-C4' energy: -40.861 flat angles P-C4'-P energy: -23.787 tors. eta vs tors. theta energy: -59.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -611.862899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.862899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.862899 (E_RNA) where: Base-Base interactions energy: -420.964 where: short stacking energy: -165.443 Base-Backbone interact. energy: -3.021 local terms energy: -187.878003 where: bonds (distance) C4'-P energy: -40.490 bonds (distance) P-C4' energy: -34.373 flat angles C4'-P-C4' energy: -41.347 flat angles P-C4'-P energy: -28.080 tors. eta vs tors. theta energy: -43.589 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: 6 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -578.925845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.925845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.925845 (E_RNA) where: Base-Base interactions energy: -399.530 where: short stacking energy: -168.326 Base-Backbone interact. energy: -0.580 local terms energy: -178.815641 where: bonds (distance) C4'-P energy: -33.299 bonds (distance) P-C4' energy: -40.169 flat angles C4'-P-C4' energy: -34.021 flat angles P-C4'-P energy: -22.922 tors. eta vs tors. theta energy: -48.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -558.512590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.512590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.512590 (E_RNA) where: Base-Base interactions energy: -380.941 where: short stacking energy: -160.231 Base-Backbone interact. energy: 0.181 local terms energy: -177.752722 where: bonds (distance) C4'-P energy: -35.510 bonds (distance) P-C4' energy: -36.113 flat angles C4'-P-C4' energy: -32.791 flat angles P-C4'-P energy: -30.329 tors. eta vs tors. theta energy: -43.010 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: 5, replica: 2 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -520.430355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.430355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.430355 (E_RNA) where: Base-Base interactions energy: -364.930 where: short stacking energy: -144.476 Base-Backbone interact. energy: -0.970 local terms energy: -154.530382 where: bonds (distance) C4'-P energy: -35.249 bonds (distance) P-C4' energy: -39.868 flat angles C4'-P-C4' energy: -30.786 flat angles P-C4'-P energy: -13.129 tors. eta vs tors. theta energy: -35.498 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: 4 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -481.027111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.027111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.027111 (E_RNA) where: Base-Base interactions energy: -322.589 where: short stacking energy: -128.731 Base-Backbone interact. energy: -1.459 local terms energy: -156.979277 where: bonds (distance) C4'-P energy: -38.362 bonds (distance) P-C4' energy: -29.259 flat angles C4'-P-C4' energy: -35.819 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: -31.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -349.941731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.941731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.941731 (E_RNA) where: Base-Base interactions energy: -218.315 where: short stacking energy: -108.986 Base-Backbone interact. energy: 1.115 local terms energy: -132.742052 where: bonds (distance) C4'-P energy: -34.381 bonds (distance) P-C4' energy: -27.236 flat angles C4'-P-C4' energy: -36.181 flat angles P-C4'-P energy: -15.839 tors. eta vs tors. theta energy: -19.105 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: 8, replica: 7 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -281.102204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.102204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.102204 (E_RNA) where: Base-Base interactions energy: -145.760 where: short stacking energy: -87.246 Base-Backbone interact. energy: 0.125 local terms energy: -135.466991 where: bonds (distance) C4'-P energy: -34.437 bonds (distance) P-C4' energy: -37.891 flat angles C4'-P-C4' energy: -33.996 flat angles P-C4'-P energy: -17.789 tors. eta vs tors. theta energy: -11.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -218.158805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.158805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.158805 (E_RNA) where: Base-Base interactions energy: -115.980 where: short stacking energy: -59.419 Base-Backbone interact. energy: -0.217 local terms energy: -101.961563 where: bonds (distance) C4'-P energy: -30.995 bonds (distance) P-C4' energy: -37.824 flat angles C4'-P-C4' energy: -29.428 flat angles P-C4'-P energy: -11.366 tors. eta vs tors. theta energy: 7.651 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: 5 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -174.874267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.874267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.874267 (E_RNA) where: Base-Base interactions energy: -55.076 where: short stacking energy: -40.290 Base-Backbone interact. energy: -0.841 local terms energy: -118.957566 where: bonds (distance) C4'-P energy: -39.426 bonds (distance) P-C4' energy: -36.557 flat angles C4'-P-C4' energy: -29.308 flat angles P-C4'-P energy: -18.530 tors. eta vs tors. theta energy: 4.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -643.917851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.917851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.917851 (E_RNA) where: Base-Base interactions energy: -447.593 where: short stacking energy: -178.547 Base-Backbone interact. energy: -0.758 local terms energy: -195.567086 where: bonds (distance) C4'-P energy: -35.657 bonds (distance) P-C4' energy: -37.393 flat angles C4'-P-C4' energy: -39.802 flat angles P-C4'-P energy: -29.384 tors. eta vs tors. theta energy: -53.330 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: 10 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -625.761195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.761195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.761195 (E_RNA) where: Base-Base interactions energy: -433.788 where: short stacking energy: -178.452 Base-Backbone interact. energy: -1.069 local terms energy: -190.904042 where: bonds (distance) C4'-P energy: -34.430 bonds (distance) P-C4' energy: -31.127 flat angles C4'-P-C4' energy: -45.032 flat angles P-C4'-P energy: -27.304 tors. eta vs tors. theta energy: -53.011 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: 6 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -577.643935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.643935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.643935 (E_RNA) where: Base-Base interactions energy: -395.348 where: short stacking energy: -166.202 Base-Backbone interact. energy: 1.715 local terms energy: -184.010982 where: bonds (distance) C4'-P energy: -33.551 bonds (distance) P-C4' energy: -36.375 flat angles C4'-P-C4' energy: -38.613 flat angles P-C4'-P energy: -27.093 tors. eta vs tors. theta energy: -48.379 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: 1 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -560.392227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.392227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.392227 (E_RNA) where: Base-Base interactions energy: -387.985 where: short stacking energy: -165.913 Base-Backbone interact. energy: -0.575 local terms energy: -171.831573 where: bonds (distance) C4'-P energy: -37.800 bonds (distance) P-C4' energy: -33.044 flat angles C4'-P-C4' energy: -39.656 flat angles P-C4'-P energy: -24.424 tors. eta vs tors. theta energy: -36.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -538.472893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.472893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.472893 (E_RNA) where: Base-Base interactions energy: -370.963 where: short stacking energy: -159.171 Base-Backbone interact. energy: -2.838 local terms energy: -164.672721 where: bonds (distance) C4'-P energy: -32.289 bonds (distance) P-C4' energy: -26.564 flat angles C4'-P-C4' energy: -42.519 flat angles P-C4'-P energy: -25.147 tors. eta vs tors. theta energy: -38.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -527.071915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.071915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.071915 (E_RNA) where: Base-Base interactions energy: -358.829 where: short stacking energy: -153.050 Base-Backbone interact. energy: -0.225 local terms energy: -168.017515 where: bonds (distance) C4'-P energy: -30.342 bonds (distance) P-C4' energy: -35.331 flat angles C4'-P-C4' energy: -39.812 flat angles P-C4'-P energy: -25.712 tors. eta vs tors. theta energy: -36.820 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: 9 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -353.908606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.908606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.908606 (E_RNA) where: Base-Base interactions energy: -220.091 where: short stacking energy: -106.112 Base-Backbone interact. energy: -0.430 local terms energy: -133.387902 where: bonds (distance) C4'-P energy: -29.998 bonds (distance) P-C4' energy: -37.446 flat angles C4'-P-C4' energy: -31.438 flat angles P-C4'-P energy: -11.127 tors. eta vs tors. theta energy: -23.379 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: 8, replica: 7 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -286.025780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.025780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.025780 (E_RNA) where: Base-Base interactions energy: -162.002 where: short stacking energy: -75.310 Base-Backbone interact. energy: -0.710 local terms energy: -123.314332 where: bonds (distance) C4'-P energy: -29.702 bonds (distance) P-C4' energy: -34.133 flat angles C4'-P-C4' energy: -33.241 flat angles P-C4'-P energy: -12.053 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: 8 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -194.477278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.477278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.477278 (E_RNA) where: Base-Base interactions energy: -99.435 where: short stacking energy: -77.441 Base-Backbone interact. energy: -1.028 local terms energy: -94.014607 where: bonds (distance) C4'-P energy: -20.842 bonds (distance) P-C4' energy: -17.694 flat angles C4'-P-C4' energy: -31.234 flat angles P-C4'-P energy: -21.679 tors. eta vs tors. theta energy: -2.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -173.292743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.292743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.292743 (E_RNA) where: Base-Base interactions energy: -59.846 where: short stacking energy: -58.790 Base-Backbone interact. energy: -0.481 local terms energy: -112.965830 where: bonds (distance) C4'-P energy: -29.304 bonds (distance) P-C4' energy: -35.132 flat angles C4'-P-C4' energy: -23.503 flat angles P-C4'-P energy: -20.537 tors. eta vs tors. theta energy: -4.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -640.792989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.792989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.792989 (E_RNA) where: Base-Base interactions energy: -442.970 where: short stacking energy: -182.552 Base-Backbone interact. energy: -1.364 local terms energy: -196.459109 where: bonds (distance) C4'-P energy: -35.687 bonds (distance) P-C4' energy: -40.527 flat angles C4'-P-C4' energy: -43.090 flat angles P-C4'-P energy: -27.180 tors. eta vs tors. theta energy: -49.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -631.830673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.830673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.830673 (E_RNA) where: Base-Base interactions energy: -441.521 where: short stacking energy: -181.261 Base-Backbone interact. energy: -0.945 local terms energy: -189.365007 where: bonds (distance) C4'-P energy: -32.140 bonds (distance) P-C4' energy: -40.734 flat angles C4'-P-C4' energy: -32.820 flat angles P-C4'-P energy: -27.990 tors. eta vs tors. theta energy: -55.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -585.739153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.739153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.739153 (E_RNA) where: Base-Base interactions energy: -407.464 where: short stacking energy: -163.277 Base-Backbone interact. energy: 0.617 local terms energy: -178.892012 where: bonds (distance) C4'-P energy: -30.878 bonds (distance) P-C4' energy: -33.657 flat angles C4'-P-C4' energy: -39.210 flat angles P-C4'-P energy: -24.934 tors. eta vs tors. theta energy: -50.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -555.145616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.145616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.145616 (E_RNA) where: Base-Base interactions energy: -387.113 where: short stacking energy: -154.956 Base-Backbone interact. energy: -1.642 local terms energy: -166.390019 where: bonds (distance) C4'-P energy: -33.825 bonds (distance) P-C4' energy: -40.379 flat angles C4'-P-C4' energy: -36.974 flat angles P-C4'-P energy: -22.779 tors. eta vs tors. theta energy: -32.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -519.551347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.551347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.551347 (E_RNA) where: Base-Base interactions energy: -338.754 where: short stacking energy: -150.779 Base-Backbone interact. energy: -0.716 local terms energy: -180.081774 where: bonds (distance) C4'-P energy: -31.331 bonds (distance) P-C4' energy: -40.858 flat angles C4'-P-C4' energy: -42.829 flat angles P-C4'-P energy: -26.876 tors. eta vs tors. theta energy: -38.188 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: 2 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -503.431248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.431248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.431248 (E_RNA) where: Base-Base interactions energy: -326.626 where: short stacking energy: -158.466 Base-Backbone interact. energy: -3.173 local terms energy: -173.632991 where: bonds (distance) C4'-P energy: -36.264 bonds (distance) P-C4' energy: -35.451 flat angles C4'-P-C4' energy: -39.323 flat angles P-C4'-P energy: -21.470 tors. eta vs tors. theta energy: -41.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -402.999677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.999677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.999677 (E_RNA) where: Base-Base interactions energy: -256.662 where: short stacking energy: -93.572 Base-Backbone interact. energy: -1.558 local terms energy: -144.779595 where: bonds (distance) C4'-P energy: -29.786 bonds (distance) P-C4' energy: -33.042 flat angles C4'-P-C4' energy: -34.580 flat angles P-C4'-P energy: -23.931 tors. eta vs tors. theta energy: -23.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -311.141700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.141700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.141700 (E_RNA) where: Base-Base interactions energy: -177.235 where: short stacking energy: -94.604 Base-Backbone interact. energy: -0.085 local terms energy: -133.821012 where: bonds (distance) C4'-P energy: -26.025 bonds (distance) P-C4' energy: -38.836 flat angles C4'-P-C4' energy: -28.445 flat angles P-C4'-P energy: -22.382 tors. eta vs tors. theta energy: -18.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -186.545832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.545832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.545832 (E_RNA) where: Base-Base interactions energy: -70.267 where: short stacking energy: -59.143 Base-Backbone interact. energy: 0.130 local terms energy: -116.408678 where: bonds (distance) C4'-P energy: -32.951 bonds (distance) P-C4' energy: -37.333 flat angles C4'-P-C4' energy: -27.818 flat angles P-C4'-P energy: -21.677 tors. eta vs tors. theta energy: 3.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -164.417582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.417582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.417582 (E_RNA) where: Base-Base interactions energy: -53.501 where: short stacking energy: -47.104 Base-Backbone interact. energy: 0.099 local terms energy: -111.015945 where: bonds (distance) C4'-P energy: -34.386 bonds (distance) P-C4' energy: -29.854 flat angles C4'-P-C4' energy: -31.188 flat angles P-C4'-P energy: -18.626 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: 10 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -630.977288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.977288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.977288 (E_RNA) where: Base-Base interactions energy: -428.937 where: short stacking energy: -184.032 Base-Backbone interact. energy: -0.368 local terms energy: -201.672597 where: bonds (distance) C4'-P energy: -35.363 bonds (distance) P-C4' energy: -39.535 flat angles C4'-P-C4' energy: -42.582 flat angles P-C4'-P energy: -30.888 tors. eta vs tors. theta energy: -53.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -641.267074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.267074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.267074 (E_RNA) where: Base-Base interactions energy: -445.173 where: short stacking energy: -183.168 Base-Backbone interact. energy: -0.711 local terms energy: -195.383237 where: bonds (distance) C4'-P energy: -41.948 bonds (distance) P-C4' energy: -29.436 flat angles C4'-P-C4' energy: -39.045 flat angles P-C4'-P energy: -29.592 tors. eta vs tors. theta energy: -55.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -571.658741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.658741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.658741 (E_RNA) where: Base-Base interactions energy: -396.881 where: short stacking energy: -157.617 Base-Backbone interact. energy: -0.838 local terms energy: -173.939778 where: bonds (distance) C4'-P energy: -33.835 bonds (distance) P-C4' energy: -37.105 flat angles C4'-P-C4' energy: -40.514 flat angles P-C4'-P energy: -22.771 tors. eta vs tors. theta energy: -39.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -559.775303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.775303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.775303 (E_RNA) where: Base-Base interactions energy: -391.116 where: short stacking energy: -160.596 Base-Backbone interact. energy: -0.563 local terms energy: -168.096204 where: bonds (distance) C4'-P energy: -29.874 bonds (distance) P-C4' energy: -38.138 flat angles C4'-P-C4' energy: -43.202 flat angles P-C4'-P energy: -24.096 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: 5, replica: 4 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -543.402412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.402412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.402412 (E_RNA) where: Base-Base interactions energy: -374.973 where: short stacking energy: -165.234 Base-Backbone interact. energy: -0.586 local terms energy: -167.843414 where: bonds (distance) C4'-P energy: -26.180 bonds (distance) P-C4' energy: -36.050 flat angles C4'-P-C4' energy: -34.567 flat angles P-C4'-P energy: -26.271 tors. eta vs tors. theta energy: -44.775 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: 6, replica: 2 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -476.029379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.029379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.029379 (E_RNA) where: Base-Base interactions energy: -310.295 where: short stacking energy: -121.681 Base-Backbone interact. energy: 0.236 local terms energy: -165.970652 where: bonds (distance) C4'-P energy: -31.497 bonds (distance) P-C4' energy: -37.419 flat angles C4'-P-C4' energy: -36.394 flat angles P-C4'-P energy: -26.481 tors. eta vs tors. theta energy: -34.180 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: 9 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -397.963840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.963840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.963840 (E_RNA) where: Base-Base interactions energy: -257.322 where: short stacking energy: -108.903 Base-Backbone interact. energy: -0.983 local terms energy: -139.659704 where: bonds (distance) C4'-P energy: -27.673 bonds (distance) P-C4' energy: -30.664 flat angles C4'-P-C4' energy: -40.490 flat angles P-C4'-P energy: -19.109 tors. eta vs tors. theta energy: -21.723 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: 91 Temperature: 1.250000 Total energy: -290.994339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.994339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.994339 (E_RNA) where: Base-Base interactions energy: -181.812 where: short stacking energy: -91.177 Base-Backbone interact. energy: -1.344 local terms energy: -107.838334 where: bonds (distance) C4'-P energy: -23.087 bonds (distance) P-C4' energy: -31.177 flat angles C4'-P-C4' energy: -30.498 flat angles P-C4'-P energy: -8.767 tors. eta vs tors. theta energy: -14.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -213.895202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.895202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.895202 (E_RNA) where: Base-Base interactions energy: -102.156 where: short stacking energy: -54.881 Base-Backbone interact. energy: 2.264 local terms energy: -114.002886 where: bonds (distance) C4'-P energy: -19.733 bonds (distance) P-C4' energy: -38.177 flat angles C4'-P-C4' energy: -24.679 flat angles P-C4'-P energy: -23.183 tors. eta vs tors. theta energy: -8.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -171.010633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.010633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.010633 (E_RNA) where: Base-Base interactions energy: -66.046 where: short stacking energy: -47.995 Base-Backbone interact. energy: -1.636 local terms energy: -103.328046 where: bonds (distance) C4'-P energy: -25.925 bonds (distance) P-C4' energy: -35.830 flat angles C4'-P-C4' energy: -29.937 flat angles P-C4'-P energy: -22.170 tors. eta vs tors. theta energy: 10.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -659.733493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.733493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.733493 (E_RNA) where: Base-Base interactions energy: -451.408 where: short stacking energy: -194.988 Base-Backbone interact. energy: -0.029 local terms energy: -208.296711 where: bonds (distance) C4'-P energy: -44.129 bonds (distance) P-C4' energy: -40.285 flat angles C4'-P-C4' energy: -41.734 flat angles P-C4'-P energy: -28.570 tors. eta vs tors. theta energy: -53.578 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: 2, replica: 10 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -615.492574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.492574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.492574 (E_RNA) where: Base-Base interactions energy: -429.842 where: short stacking energy: -183.918 Base-Backbone interact. energy: -2.859 local terms energy: -182.792007 where: bonds (distance) C4'-P energy: -30.493 bonds (distance) P-C4' energy: -31.361 flat angles C4'-P-C4' energy: -39.331 flat angles P-C4'-P energy: -27.456 tors. eta vs tors. theta energy: -54.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -576.274662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.274662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.274662 (E_RNA) where: Base-Base interactions energy: -390.644 where: short stacking energy: -164.953 Base-Backbone interact. energy: -1.493 local terms energy: -184.138202 where: bonds (distance) C4'-P energy: -40.855 bonds (distance) P-C4' energy: -34.501 flat angles C4'-P-C4' energy: -42.935 flat angles P-C4'-P energy: -22.200 tors. eta vs tors. theta energy: -43.648 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: 4, replica: 6 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -561.817918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.817918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.817918 (E_RNA) where: Base-Base interactions energy: -383.701 where: short stacking energy: -156.313 Base-Backbone interact. energy: -0.369 local terms energy: -177.748093 where: bonds (distance) C4'-P energy: -33.379 bonds (distance) P-C4' energy: -33.042 flat angles C4'-P-C4' energy: -41.033 flat angles P-C4'-P energy: -31.652 tors. eta vs tors. theta energy: -38.641 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: 5, replica: 4 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -519.714359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.714359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.714359 (E_RNA) where: Base-Base interactions energy: -360.453 where: short stacking energy: -163.144 Base-Backbone interact. energy: -0.241 local terms energy: -159.019512 where: bonds (distance) C4'-P energy: -36.737 bonds (distance) P-C4' energy: -29.898 flat angles C4'-P-C4' energy: -26.827 flat angles P-C4'-P energy: -17.675 tors. eta vs tors. theta energy: -47.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -478.763490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.763490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.763490 (E_RNA) where: Base-Base interactions energy: -312.629 where: short stacking energy: -140.213 Base-Backbone interact. energy: 0.271 local terms energy: -166.405425 where: bonds (distance) C4'-P energy: -23.086 bonds (distance) P-C4' energy: -37.143 flat angles C4'-P-C4' energy: -36.770 flat angles P-C4'-P energy: -28.581 tors. eta vs tors. theta energy: -40.825 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: 9 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -383.751963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.751963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.751963 (E_RNA) where: Base-Base interactions energy: -248.049 where: short stacking energy: -113.801 Base-Backbone interact. energy: -0.138 local terms energy: -135.564151 where: bonds (distance) C4'-P energy: -30.040 bonds (distance) P-C4' energy: -35.339 flat angles C4'-P-C4' energy: -35.529 flat angles P-C4'-P energy: -11.467 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: 8, replica: 7 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -247.490318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.490318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.490318 (E_RNA) where: Base-Base interactions energy: -134.061 where: short stacking energy: -74.340 Base-Backbone interact. energy: 1.158 local terms energy: -114.587197 where: bonds (distance) C4'-P energy: -38.425 bonds (distance) P-C4' energy: -35.629 flat angles C4'-P-C4' energy: -20.817 flat angles P-C4'-P energy: -16.671 tors. eta vs tors. theta energy: -3.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -195.554596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.554596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.554596 (E_RNA) where: Base-Base interactions energy: -91.936 where: short stacking energy: -67.865 Base-Backbone interact. energy: -0.004 local terms energy: -103.614754 where: bonds (distance) C4'-P energy: -25.777 bonds (distance) P-C4' energy: -36.674 flat angles C4'-P-C4' energy: -34.273 flat angles P-C4'-P energy: -9.665 tors. eta vs tors. theta energy: 2.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -178.319022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.319022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.319022 (E_RNA) where: Base-Base interactions energy: -52.125 where: short stacking energy: -47.627 Base-Backbone interact. energy: 1.694 local terms energy: -127.887727 where: bonds (distance) C4'-P energy: -29.217 bonds (distance) P-C4' energy: -32.595 flat angles C4'-P-C4' energy: -36.803 flat angles P-C4'-P energy: -24.830 tors. eta vs tors. theta energy: -4.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -655.463978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.463978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.463978 (E_RNA) where: Base-Base interactions energy: -450.314 where: short stacking energy: -192.846 Base-Backbone interact. energy: -1.277 local terms energy: -203.873220 where: bonds (distance) C4'-P energy: -40.591 bonds (distance) P-C4' energy: -43.160 flat angles C4'-P-C4' energy: -45.088 flat angles P-C4'-P energy: -23.513 tors. eta vs tors. theta energy: -51.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -599.432590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.432590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.432590 (E_RNA) where: Base-Base interactions energy: -409.397 where: short stacking energy: -178.065 Base-Backbone interact. energy: -0.874 local terms energy: -189.161789 where: bonds (distance) C4'-P energy: -35.779 bonds (distance) P-C4' energy: -36.712 flat angles C4'-P-C4' energy: -39.740 flat angles P-C4'-P energy: -27.474 tors. eta vs tors. theta energy: -49.457 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: 10 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -591.079819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.079819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.079819 (E_RNA) where: Base-Base interactions energy: -410.359 where: short stacking energy: -174.285 Base-Backbone interact. energy: -2.073 local terms energy: -178.647824 where: bonds (distance) C4'-P energy: -28.562 bonds (distance) P-C4' energy: -36.773 flat angles C4'-P-C4' energy: -35.944 flat angles P-C4'-P energy: -23.939 tors. eta vs tors. theta energy: -53.429 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: 93 Temperature: 1.050000 Total energy: -562.624797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.624797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.624797 (E_RNA) where: Base-Base interactions energy: -387.006 where: short stacking energy: -157.127 Base-Backbone interact. energy: -1.835 local terms energy: -173.784417 where: bonds (distance) C4'-P energy: -36.841 bonds (distance) P-C4' energy: -33.322 flat angles C4'-P-C4' energy: -33.957 flat angles P-C4'-P energy: -27.798 tors. eta vs tors. theta energy: -41.867 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: 4 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -511.767299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.767299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.767299 (E_RNA) where: Base-Base interactions energy: -345.365 where: short stacking energy: -158.063 Base-Backbone interact. energy: -0.599 local terms energy: -165.803870 where: bonds (distance) C4'-P energy: -24.249 bonds (distance) P-C4' energy: -31.536 flat angles C4'-P-C4' energy: -39.675 flat angles P-C4'-P energy: -26.329 tors. eta vs tors. theta energy: -44.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -479.794231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.794231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.794231 (E_RNA) where: Base-Base interactions energy: -321.138 where: short stacking energy: -134.750 Base-Backbone interact. energy: 0.967 local terms energy: -159.623527 where: bonds (distance) C4'-P energy: -31.925 bonds (distance) P-C4' energy: -33.954 flat angles C4'-P-C4' energy: -37.707 flat angles P-C4'-P energy: -20.408 tors. eta vs tors. theta energy: -35.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -368.752855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.752855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.752855 (E_RNA) where: Base-Base interactions energy: -216.216 where: short stacking energy: -110.392 Base-Backbone interact. energy: 1.065 local terms energy: -153.601499 where: bonds (distance) C4'-P energy: -29.601 bonds (distance) P-C4' energy: -38.228 flat angles C4'-P-C4' energy: -33.493 flat angles P-C4'-P energy: -23.273 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: 8, replica: 5 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -203.127021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.127021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.127021 (E_RNA) where: Base-Base interactions energy: -86.774 where: short stacking energy: -72.473 Base-Backbone interact. energy: -0.278 local terms energy: -116.074870 where: bonds (distance) C4'-P energy: -28.915 bonds (distance) P-C4' energy: -31.742 flat angles C4'-P-C4' energy: -33.611 flat angles P-C4'-P energy: -15.169 tors. eta vs tors. theta energy: -6.637 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: 7 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -207.946941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.946941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.946941 (E_RNA) where: Base-Base interactions energy: -100.370 where: short stacking energy: -50.609 Base-Backbone interact. energy: -0.205 local terms energy: -107.372680 where: bonds (distance) C4'-P energy: -33.959 bonds (distance) P-C4' energy: -24.112 flat angles C4'-P-C4' energy: -22.341 flat angles P-C4'-P energy: -27.242 tors. eta vs tors. theta energy: 0.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -200.950257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.950257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.950257 (E_RNA) where: Base-Base interactions energy: -97.067 where: short stacking energy: -64.301 Base-Backbone interact. energy: -1.240 local terms energy: -102.643119 where: bonds (distance) C4'-P energy: -32.254 bonds (distance) P-C4' energy: -29.646 flat angles C4'-P-C4' energy: -25.410 flat angles P-C4'-P energy: -17.708 tors. eta vs tors. theta energy: 2.374 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: 3 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -660.134899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.134899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.134899 (E_RNA) where: Base-Base interactions energy: -460.467 where: short stacking energy: -186.557 Base-Backbone interact. energy: -1.932 local terms energy: -197.735316 where: bonds (distance) C4'-P energy: -37.530 bonds (distance) P-C4' energy: -37.301 flat angles C4'-P-C4' energy: -42.062 flat angles P-C4'-P energy: -27.519 tors. eta vs tors. theta energy: -53.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -595.241373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.241373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.241373 (E_RNA) where: Base-Base interactions energy: -402.211 where: short stacking energy: -181.386 Base-Backbone interact. energy: -0.428 local terms energy: -192.602612 where: bonds (distance) C4'-P energy: -36.380 bonds (distance) P-C4' energy: -39.628 flat angles C4'-P-C4' energy: -39.477 flat angles P-C4'-P energy: -29.056 tors. eta vs tors. theta energy: -48.061 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: 10 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -607.484349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.484349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.484349 (E_RNA) where: Base-Base interactions energy: -413.821 where: short stacking energy: -164.094 Base-Backbone interact. energy: -0.303 local terms energy: -193.359981 where: bonds (distance) C4'-P energy: -38.231 bonds (distance) P-C4' energy: -40.230 flat angles C4'-P-C4' energy: -39.267 flat angles P-C4'-P energy: -28.267 tors. eta vs tors. theta energy: -47.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -525.598363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.598363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.598363 (E_RNA) where: Base-Base interactions energy: -348.725 where: short stacking energy: -155.877 Base-Backbone interact. energy: -1.933 local terms energy: -174.940148 where: bonds (distance) C4'-P energy: -38.243 bonds (distance) P-C4' energy: -32.434 flat angles C4'-P-C4' energy: -34.567 flat angles P-C4'-P energy: -30.991 tors. eta vs tors. theta energy: -38.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -517.123787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.123787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.123787 (E_RNA) where: Base-Base interactions energy: -348.077 where: short stacking energy: -168.301 Base-Backbone interact. energy: 0.236 local terms energy: -169.282766 where: bonds (distance) C4'-P energy: -29.305 bonds (distance) P-C4' energy: -33.503 flat angles C4'-P-C4' energy: -37.377 flat angles P-C4'-P energy: -22.449 tors. eta vs tors. theta energy: -46.649 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: 2 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -465.845897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.845897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.845897 (E_RNA) where: Base-Base interactions energy: -315.689 where: short stacking energy: -135.408 Base-Backbone interact. energy: 1.483 local terms energy: -151.639358 where: bonds (distance) C4'-P energy: -31.779 bonds (distance) P-C4' energy: -29.856 flat angles C4'-P-C4' energy: -34.686 flat angles P-C4'-P energy: -22.880 tors. eta vs tors. theta energy: -32.439 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: 9 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -390.991604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.991604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.991604 (E_RNA) where: Base-Base interactions energy: -241.108 where: short stacking energy: -119.052 Base-Backbone interact. energy: -1.574 local terms energy: -148.309510 where: bonds (distance) C4'-P energy: -35.598 bonds (distance) P-C4' energy: -38.757 flat angles C4'-P-C4' energy: -26.229 flat angles P-C4'-P energy: -19.013 tors. eta vs tors. theta energy: -28.714 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: 5 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -215.800122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.800122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.800122 (E_RNA) where: Base-Base interactions energy: -96.619 where: short stacking energy: -47.426 Base-Backbone interact. energy: -0.691 local terms energy: -118.489857 where: bonds (distance) C4'-P energy: -30.728 bonds (distance) P-C4' energy: -36.568 flat angles C4'-P-C4' energy: -34.691 flat angles P-C4'-P energy: -18.264 tors. eta vs tors. theta energy: 1.761 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: 94 Temperature: 1.300000 Total energy: -186.183737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.183737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.183737 (E_RNA) where: Base-Base interactions energy: -73.600 where: short stacking energy: -72.578 Base-Backbone interact. energy: -0.845 local terms energy: -111.738983 where: bonds (distance) C4'-P energy: -31.162 bonds (distance) P-C4' energy: -27.173 flat angles C4'-P-C4' energy: -33.399 flat angles P-C4'-P energy: -14.990 tors. eta vs tors. theta energy: -5.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -181.903512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.903512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.903512 (E_RNA) where: Base-Base interactions energy: -68.893 where: short stacking energy: -55.392 Base-Backbone interact. energy: 2.243 local terms energy: -115.253855 where: bonds (distance) C4'-P energy: -33.366 bonds (distance) P-C4' energy: -35.229 flat angles C4'-P-C4' energy: -38.084 flat angles P-C4'-P energy: -13.663 tors. eta vs tors. theta energy: 5.088 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: 3 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -659.396618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.396618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.396618 (E_RNA) where: Base-Base interactions energy: -454.055 where: short stacking energy: -187.100 Base-Backbone interact. energy: -0.003 local terms energy: -205.338744 where: bonds (distance) C4'-P energy: -35.491 bonds (distance) P-C4' energy: -38.554 flat angles C4'-P-C4' energy: -40.804 flat angles P-C4'-P energy: -33.702 tors. eta vs tors. theta energy: -56.787 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: 2, replica: 1 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -603.431609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.431609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.431609 (E_RNA) where: Base-Base interactions energy: -404.336 where: short stacking energy: -166.241 Base-Backbone interact. energy: -1.478 local terms energy: -197.616933 where: bonds (distance) C4'-P energy: -31.779 bonds (distance) P-C4' energy: -39.373 flat angles C4'-P-C4' energy: -40.273 flat angles P-C4'-P energy: -34.242 tors. eta vs tors. theta energy: -51.950 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: 10 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -589.899341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.899341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.899341 (E_RNA) where: Base-Base interactions energy: -405.415 where: short stacking energy: -152.574 Base-Backbone interact. energy: -0.634 local terms energy: -183.850424 where: bonds (distance) C4'-P energy: -35.655 bonds (distance) P-C4' energy: -39.268 flat angles C4'-P-C4' energy: -37.901 flat angles P-C4'-P energy: -25.543 tors. eta vs tors. theta energy: -45.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -539.172984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.172984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.172984 (E_RNA) where: Base-Base interactions energy: -353.109 where: short stacking energy: -154.726 Base-Backbone interact. energy: -1.324 local terms energy: -184.739670 where: bonds (distance) C4'-P energy: -34.156 bonds (distance) P-C4' energy: -36.102 flat angles C4'-P-C4' energy: -41.226 flat angles P-C4'-P energy: -27.106 tors. eta vs tors. theta energy: -46.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -507.857525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.857525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.857525 (E_RNA) where: Base-Base interactions energy: -341.371 where: short stacking energy: -139.968 Base-Backbone interact. energy: -0.182 local terms energy: -166.304952 where: bonds (distance) C4'-P energy: -36.533 bonds (distance) P-C4' energy: -35.921 flat angles C4'-P-C4' energy: -37.792 flat angles P-C4'-P energy: -23.275 tors. eta vs tors. theta energy: -32.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -462.333435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.333435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.333435 (E_RNA) where: Base-Base interactions energy: -299.019 where: short stacking energy: -135.601 Base-Backbone interact. energy: -0.497 local terms energy: -162.817178 where: bonds (distance) C4'-P energy: -38.857 bonds (distance) P-C4' energy: -36.761 flat angles C4'-P-C4' energy: -34.233 flat angles P-C4'-P energy: -25.219 tors. eta vs tors. theta energy: -27.747 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: 9 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -360.362721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.362721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.362721 (E_RNA) where: Base-Base interactions energy: -212.624 where: short stacking energy: -118.998 Base-Backbone interact. energy: -0.520 local terms energy: -147.218163 where: bonds (distance) C4'-P energy: -30.943 bonds (distance) P-C4' energy: -42.833 flat angles C4'-P-C4' energy: -35.170 flat angles P-C4'-P energy: -20.388 tors. eta vs tors. theta energy: -17.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -228.848002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.848002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.848002 (E_RNA) where: Base-Base interactions energy: -113.229 where: short stacking energy: -67.645 Base-Backbone interact. energy: -0.521 local terms energy: -115.097266 where: bonds (distance) C4'-P energy: -36.022 bonds (distance) P-C4' energy: -29.289 flat angles C4'-P-C4' energy: -27.143 flat angles P-C4'-P energy: -17.974 tors. eta vs tors. theta energy: -4.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -193.437426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.437426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.437426 (E_RNA) where: Base-Base interactions energy: -87.686 where: short stacking energy: -78.205 Base-Backbone interact. energy: -0.247 local terms energy: -105.504356 where: bonds (distance) C4'-P energy: -33.532 bonds (distance) P-C4' energy: -30.347 flat angles C4'-P-C4' energy: -32.310 flat angles P-C4'-P energy: -8.026 tors. eta vs tors. theta energy: -1.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -225.044555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.044555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.044555 (E_RNA) where: Base-Base interactions energy: -119.243 where: short stacking energy: -63.909 Base-Backbone interact. energy: 0.751 local terms energy: -106.552139 where: bonds (distance) C4'-P energy: -18.410 bonds (distance) P-C4' energy: -31.960 flat angles C4'-P-C4' energy: -28.205 flat angles P-C4'-P energy: -26.287 tors. eta vs tors. theta energy: -1.689 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: 1 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -607.326183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.326183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.326183 (E_RNA) where: Base-Base interactions energy: -411.708 where: short stacking energy: -177.693 Base-Backbone interact. energy: 0.228 local terms energy: -195.846510 where: bonds (distance) C4'-P energy: -38.957 bonds (distance) P-C4' energy: -39.164 flat angles C4'-P-C4' energy: -42.503 flat angles P-C4'-P energy: -27.508 tors. eta vs tors. theta energy: -47.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -642.111748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.111748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.111748 (E_RNA) where: Base-Base interactions energy: -434.806 where: short stacking energy: -190.650 Base-Backbone interact. energy: -2.105 local terms energy: -205.200711 where: bonds (distance) C4'-P energy: -34.632 bonds (distance) P-C4' energy: -38.139 flat angles C4'-P-C4' energy: -46.538 flat angles P-C4'-P energy: -29.626 tors. eta vs tors. theta energy: -56.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -595.222986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.222986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.222986 (E_RNA) where: Base-Base interactions energy: -414.733 where: short stacking energy: -170.405 Base-Backbone interact. energy: -0.516 local terms energy: -179.974365 where: bonds (distance) C4'-P energy: -33.697 bonds (distance) P-C4' energy: -32.294 flat angles C4'-P-C4' energy: -41.942 flat angles P-C4'-P energy: -24.974 tors. eta vs tors. theta energy: -47.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -547.156198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.156198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.156198 (E_RNA) where: Base-Base interactions energy: -366.380 where: short stacking energy: -165.002 Base-Backbone interact. energy: -0.374 local terms energy: -180.402354 where: bonds (distance) C4'-P energy: -32.726 bonds (distance) P-C4' energy: -37.659 flat angles C4'-P-C4' energy: -39.900 flat angles P-C4'-P energy: -20.578 tors. eta vs tors. theta energy: -49.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -478.252437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.252437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.252437 (E_RNA) where: Base-Base interactions energy: -328.118 where: short stacking energy: -150.124 Base-Backbone interact. energy: -0.592 local terms energy: -149.542168 where: bonds (distance) C4'-P energy: -27.024 bonds (distance) P-C4' energy: -29.415 flat angles C4'-P-C4' energy: -35.076 flat angles P-C4'-P energy: -23.917 tors. eta vs tors. theta energy: -34.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -464.910901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.910901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.910901 (E_RNA) where: Base-Base interactions energy: -316.178 where: short stacking energy: -122.610 Base-Backbone interact. energy: 0.729 local terms energy: -149.461553 where: bonds (distance) C4'-P energy: -36.950 bonds (distance) P-C4' energy: -29.654 flat angles C4'-P-C4' energy: -36.221 flat angles P-C4'-P energy: -21.553 tors. eta vs tors. theta energy: -25.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -390.091981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.091981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.091981 (E_RNA) where: Base-Base interactions energy: -243.807 where: short stacking energy: -107.950 Base-Backbone interact. energy: -0.444 local terms energy: -145.840887 where: bonds (distance) C4'-P energy: -33.104 bonds (distance) P-C4' energy: -35.483 flat angles C4'-P-C4' energy: -32.322 flat angles P-C4'-P energy: -22.140 tors. eta vs tors. theta energy: -22.793 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: 8 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -235.389091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.389091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.389091 (E_RNA) where: Base-Base interactions energy: -111.787 where: short stacking energy: -68.831 Base-Backbone interact. energy: 1.332 local terms energy: -124.933315 where: bonds (distance) C4'-P energy: -23.293 bonds (distance) P-C4' energy: -36.988 flat angles C4'-P-C4' energy: -34.428 flat angles P-C4'-P energy: -21.132 tors. eta vs tors. theta energy: -9.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -251.842355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.842355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.842355 (E_RNA) where: Base-Base interactions energy: -132.372 where: short stacking energy: -74.569 Base-Backbone interact. energy: 2.381 local terms energy: -121.851829 where: bonds (distance) C4'-P energy: -29.797 bonds (distance) P-C4' energy: -34.504 flat angles C4'-P-C4' energy: -23.957 flat angles P-C4'-P energy: -22.072 tors. eta vs tors. theta energy: -11.522 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: 10, replica: 5 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -168.041471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.041471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.041471 (E_RNA) where: Base-Base interactions energy: -53.961 where: short stacking energy: -46.576 Base-Backbone interact. energy: -0.624 local terms energy: -113.456770 where: bonds (distance) C4'-P energy: -30.659 bonds (distance) P-C4' energy: -37.007 flat angles C4'-P-C4' energy: -34.950 flat angles P-C4'-P energy: -8.713 tors. eta vs tors. theta energy: -2.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -602.833607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.833607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.833607 (E_RNA) where: Base-Base interactions energy: -416.218 where: short stacking energy: -177.841 Base-Backbone interact. energy: -0.831 local terms energy: -185.785137 where: bonds (distance) C4'-P energy: -29.157 bonds (distance) P-C4' energy: -41.167 flat angles C4'-P-C4' energy: -39.069 flat angles P-C4'-P energy: -27.870 tors. eta vs tors. theta energy: -48.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -640.408030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.408030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.408030 (E_RNA) where: Base-Base interactions energy: -438.377 where: short stacking energy: -189.564 Base-Backbone interact. energy: -0.101 local terms energy: -201.930239 where: bonds (distance) C4'-P energy: -36.031 bonds (distance) P-C4' energy: -35.491 flat angles C4'-P-C4' energy: -43.029 flat angles P-C4'-P energy: -30.556 tors. eta vs tors. theta energy: -56.823 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: 10 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -604.105712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.105712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.105712 (E_RNA) where: Base-Base interactions energy: -414.709 where: short stacking energy: -169.501 Base-Backbone interact. energy: -0.794 local terms energy: -188.602347 where: bonds (distance) C4'-P energy: -32.223 bonds (distance) P-C4' energy: -41.833 flat angles C4'-P-C4' energy: -42.191 flat angles P-C4'-P energy: -29.525 tors. eta vs tors. theta energy: -42.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -536.434119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.434119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.434119 (E_RNA) where: Base-Base interactions energy: -355.306 where: short stacking energy: -154.805 Base-Backbone interact. energy: -0.182 local terms energy: -180.945996 where: bonds (distance) C4'-P energy: -29.066 bonds (distance) P-C4' energy: -41.032 flat angles C4'-P-C4' energy: -40.364 flat angles P-C4'-P energy: -28.657 tors. eta vs tors. theta energy: -41.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -513.123732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.123732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.123732 (E_RNA) where: Base-Base interactions energy: -338.290 where: short stacking energy: -152.238 Base-Backbone interact. energy: -0.403 local terms energy: -174.431015 where: bonds (distance) C4'-P energy: -37.592 bonds (distance) P-C4' energy: -33.593 flat angles C4'-P-C4' energy: -36.744 flat angles P-C4'-P energy: -27.143 tors. eta vs tors. theta energy: -39.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -495.526186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.526186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.526186 (E_RNA) where: Base-Base interactions energy: -334.044 where: short stacking energy: -139.059 Base-Backbone interact. energy: -0.592 local terms energy: -160.889402 where: bonds (distance) C4'-P energy: -35.680 bonds (distance) P-C4' energy: -30.761 flat angles C4'-P-C4' energy: -36.639 flat angles P-C4'-P energy: -24.280 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: 7, replica: 9 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -447.588635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.588635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.588635 (E_RNA) where: Base-Base interactions energy: -295.676 where: short stacking energy: -139.791 Base-Backbone interact. energy: -0.762 local terms energy: -151.150588 where: bonds (distance) C4'-P energy: -34.355 bonds (distance) P-C4' energy: -28.855 flat angles C4'-P-C4' energy: -36.699 flat angles P-C4'-P energy: -21.297 tors. eta vs tors. theta energy: -29.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -263.484659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.484659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.484659 (E_RNA) where: Base-Base interactions energy: -138.343 where: short stacking energy: -77.333 Base-Backbone interact. energy: -0.348 local terms energy: -124.792814 where: bonds (distance) C4'-P energy: -34.017 bonds (distance) P-C4' energy: -31.639 flat angles C4'-P-C4' energy: -34.616 flat angles P-C4'-P energy: -17.209 tors. eta vs tors. theta energy: -7.311 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: 8 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -256.964624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.964624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.964624 (E_RNA) where: Base-Base interactions energy: -132.158 where: short stacking energy: -85.017 Base-Backbone interact. energy: -0.838 local terms energy: -123.969449 where: bonds (distance) C4'-P energy: -32.840 bonds (distance) P-C4' energy: -31.741 flat angles C4'-P-C4' energy: -23.690 flat angles P-C4'-P energy: -18.598 tors. eta vs tors. theta energy: -17.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -165.358397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.358397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.358397 (E_RNA) where: Base-Base interactions energy: -49.510 where: short stacking energy: -49.269 Base-Backbone interact. energy: -0.210 local terms energy: -115.638567 where: bonds (distance) C4'-P energy: -33.428 bonds (distance) P-C4' energy: -31.241 flat angles C4'-P-C4' energy: -27.545 flat angles P-C4'-P energy: -18.857 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: 3 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -646.003593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.003593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.003593 (E_RNA) where: Base-Base interactions energy: -451.044 where: short stacking energy: -189.130 Base-Backbone interact. energy: -1.487 local terms energy: -193.472153 where: bonds (distance) C4'-P energy: -33.826 bonds (distance) P-C4' energy: -37.486 flat angles C4'-P-C4' energy: -43.801 flat angles P-C4'-P energy: -28.859 tors. eta vs tors. theta energy: -49.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -597.951373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.951373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.951373 (E_RNA) where: Base-Base interactions energy: -409.132 where: short stacking energy: -177.495 Base-Backbone interact. energy: -1.286 local terms energy: -187.534138 where: bonds (distance) C4'-P energy: -36.016 bonds (distance) P-C4' energy: -35.556 flat angles C4'-P-C4' energy: -39.947 flat angles P-C4'-P energy: -22.459 tors. eta vs tors. theta energy: -53.556 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: 10 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -613.039519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.039519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.039519 (E_RNA) where: Base-Base interactions energy: -432.482 where: short stacking energy: -179.389 Base-Backbone interact. energy: 1.330 local terms energy: -181.887610 where: bonds (distance) C4'-P energy: -28.764 bonds (distance) P-C4' energy: -36.225 flat angles C4'-P-C4' energy: -41.865 flat angles P-C4'-P energy: -27.428 tors. eta vs tors. theta energy: -47.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -531.782268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.782268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.782268 (E_RNA) where: Base-Base interactions energy: -373.652 where: short stacking energy: -161.389 Base-Backbone interact. energy: 0.431 local terms energy: -158.561143 where: bonds (distance) C4'-P energy: -26.588 bonds (distance) P-C4' energy: -39.102 flat angles C4'-P-C4' energy: -34.727 flat angles P-C4'-P energy: -15.247 tors. eta vs tors. theta energy: -42.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -522.320210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.320210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.320210 (E_RNA) where: Base-Base interactions energy: -344.437 where: short stacking energy: -138.085 Base-Backbone interact. energy: -0.244 local terms energy: -177.639654 where: bonds (distance) C4'-P energy: -37.438 bonds (distance) P-C4' energy: -36.742 flat angles C4'-P-C4' energy: -38.304 flat angles P-C4'-P energy: -25.451 tors. eta vs tors. theta energy: -39.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -501.332128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.332128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.332128 (E_RNA) where: Base-Base interactions energy: -336.880 where: short stacking energy: -137.277 Base-Backbone interact. energy: -0.589 local terms energy: -163.863776 where: bonds (distance) C4'-P energy: -35.235 bonds (distance) P-C4' energy: -30.705 flat angles C4'-P-C4' energy: -33.866 flat angles P-C4'-P energy: -23.356 tors. eta vs tors. theta energy: -40.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -442.710859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.710859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.710859 (E_RNA) where: Base-Base interactions energy: -290.950 where: short stacking energy: -140.005 Base-Backbone interact. energy: -0.818 local terms energy: -150.942588 where: bonds (distance) C4'-P energy: -37.396 bonds (distance) P-C4' energy: -32.923 flat angles C4'-P-C4' energy: -32.329 flat angles P-C4'-P energy: -22.950 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: 8, replica: 7 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -269.789853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.789853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.789853 (E_RNA) where: Base-Base interactions energy: -143.247 where: short stacking energy: -74.284 Base-Backbone interact. energy: 0.081 local terms energy: -126.623903 where: bonds (distance) C4'-P energy: -31.121 bonds (distance) P-C4' energy: -35.420 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -20.272 tors. eta vs tors. theta energy: -7.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -253.666268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.666268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.666268 (E_RNA) where: Base-Base interactions energy: -136.039 where: short stacking energy: -60.783 Base-Backbone interact. energy: -0.521 local terms energy: -117.106324 where: bonds (distance) C4'-P energy: -33.785 bonds (distance) P-C4' energy: -34.433 flat angles C4'-P-C4' energy: -30.136 flat angles P-C4'-P energy: -18.077 tors. eta vs tors. theta energy: -0.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -187.099908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.099908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.099908 (E_RNA) where: Base-Base interactions energy: -76.735 where: short stacking energy: -62.361 Base-Backbone interact. energy: 0.934 local terms energy: -111.298950 where: bonds (distance) C4'-P energy: -27.557 bonds (distance) P-C4' energy: -29.949 flat angles C4'-P-C4' energy: -30.318 flat angles P-C4'-P energy: -15.957 tors. eta vs tors. theta energy: -7.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -655.520672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.520672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.520672 (E_RNA) where: Base-Base interactions energy: -448.946 where: short stacking energy: -183.223 Base-Backbone interact. energy: -0.354 local terms energy: -206.220976 where: bonds (distance) C4'-P energy: -39.011 bonds (distance) P-C4' energy: -40.096 flat angles C4'-P-C4' energy: -42.300 flat angles P-C4'-P energy: -29.921 tors. eta vs tors. theta energy: -54.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -629.039718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.039718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.039718 (E_RNA) where: Base-Base interactions energy: -430.777 where: short stacking energy: -185.924 Base-Backbone interact. energy: -1.347 local terms energy: -196.916395 where: bonds (distance) C4'-P energy: -34.316 bonds (distance) P-C4' energy: -34.134 flat angles C4'-P-C4' energy: -42.393 flat angles P-C4'-P energy: -32.369 tors. eta vs tors. theta energy: -53.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -579.629142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.629142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.629142 (E_RNA) where: Base-Base interactions energy: -389.475 where: short stacking energy: -170.853 Base-Backbone interact. energy: -0.491 local terms energy: -189.663478 where: bonds (distance) C4'-P energy: -32.230 bonds (distance) P-C4' energy: -41.877 flat angles C4'-P-C4' energy: -39.201 flat angles P-C4'-P energy: -26.614 tors. eta vs tors. theta energy: -49.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -539.836889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.836889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.836889 (E_RNA) where: Base-Base interactions energy: -378.375 where: short stacking energy: -150.088 Base-Backbone interact. energy: -0.674 local terms energy: -160.787734 where: bonds (distance) C4'-P energy: -32.613 bonds (distance) P-C4' energy: -33.952 flat angles C4'-P-C4' energy: -34.219 flat angles P-C4'-P energy: -25.911 tors. eta vs tors. theta energy: -34.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -548.305114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.305114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.305114 (E_RNA) where: Base-Base interactions energy: -366.058 where: short stacking energy: -169.364 Base-Backbone interact. energy: 0.544 local terms energy: -182.791074 where: bonds (distance) C4'-P energy: -36.429 bonds (distance) P-C4' energy: -36.042 flat angles C4'-P-C4' energy: -38.684 flat angles P-C4'-P energy: -24.136 tors. eta vs tors. theta energy: -47.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -498.905791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.905791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.905791 (E_RNA) where: Base-Base interactions energy: -316.315 where: short stacking energy: -152.223 Base-Backbone interact. energy: -0.478 local terms energy: -182.112184 where: bonds (distance) C4'-P energy: -33.537 bonds (distance) P-C4' energy: -34.435 flat angles C4'-P-C4' energy: -35.995 flat angles P-C4'-P energy: -33.374 tors. eta vs tors. theta energy: -44.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -433.637547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.637547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.637547 (E_RNA) where: Base-Base interactions energy: -279.326 where: short stacking energy: -135.403 Base-Backbone interact. energy: -0.333 local terms energy: -153.978298 where: bonds (distance) C4'-P energy: -25.857 bonds (distance) P-C4' energy: -35.046 flat angles C4'-P-C4' energy: -32.878 flat angles P-C4'-P energy: -27.675 tors. eta vs tors. theta energy: -32.522 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: 8 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -295.496786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.496786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.496786 (E_RNA) where: Base-Base interactions energy: -163.143 where: short stacking energy: -84.432 Base-Backbone interact. energy: -2.070 local terms energy: -130.283687 where: bonds (distance) C4'-P energy: -27.420 bonds (distance) P-C4' energy: -37.400 flat angles C4'-P-C4' energy: -31.686 flat angles P-C4'-P energy: -23.882 tors. eta vs tors. theta energy: -9.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -273.921090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.921090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.921090 (E_RNA) where: Base-Base interactions energy: -160.458 where: short stacking energy: -58.793 Base-Backbone interact. energy: -0.090 local terms energy: -113.373037 where: bonds (distance) C4'-P energy: -30.509 bonds (distance) P-C4' energy: -30.064 flat angles C4'-P-C4' energy: -28.367 flat angles P-C4'-P energy: -18.928 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: 10, replica: 5 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -249.680316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.680316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.680316 (E_RNA) where: Base-Base interactions energy: -142.445 where: short stacking energy: -80.891 Base-Backbone interact. energy: 2.050 local terms energy: -109.284853 where: bonds (distance) C4'-P energy: -26.945 bonds (distance) P-C4' energy: -32.973 flat angles C4'-P-C4' energy: -18.384 flat angles P-C4'-P energy: -19.897 tors. eta vs tors. theta energy: -11.086 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: 3 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -648.886282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.886282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.886282 (E_RNA) where: Base-Base interactions energy: -444.271 where: short stacking energy: -186.934 Base-Backbone interact. energy: -1.370 local terms energy: -203.245835 where: bonds (distance) C4'-P energy: -40.782 bonds (distance) P-C4' energy: -37.025 flat angles C4'-P-C4' energy: -43.481 flat angles P-C4'-P energy: -23.173 tors. eta vs tors. theta energy: -58.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -620.220020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.220020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.220020 (E_RNA) where: Base-Base interactions energy: -418.558 where: short stacking energy: -177.264 Base-Backbone interact. energy: 1.541 local terms energy: -203.203640 where: bonds (distance) C4'-P energy: -34.465 bonds (distance) P-C4' energy: -41.214 flat angles C4'-P-C4' energy: -45.190 flat angles P-C4'-P energy: -27.934 tors. eta vs tors. theta energy: -54.400 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: 3, replica: 1 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -582.268447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.268447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.268447 (E_RNA) where: Base-Base interactions energy: -406.073 where: short stacking energy: -174.179 Base-Backbone interact. energy: -0.471 local terms energy: -175.724786 where: bonds (distance) C4'-P energy: -35.472 bonds (distance) P-C4' energy: -29.597 flat angles C4'-P-C4' energy: -41.307 flat angles P-C4'-P energy: -18.108 tors. eta vs tors. theta energy: -51.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -542.982689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.982689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.982689 (E_RNA) where: Base-Base interactions energy: -372.434 where: short stacking energy: -151.827 Base-Backbone interact. energy: 0.291 local terms energy: -170.840070 where: bonds (distance) C4'-P energy: -34.565 bonds (distance) P-C4' energy: -36.775 flat angles C4'-P-C4' energy: -31.769 flat angles P-C4'-P energy: -26.943 tors. eta vs tors. theta energy: -40.788 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: 5, replica: 4 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -540.766073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.766073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.766073 (E_RNA) where: Base-Base interactions energy: -369.271 where: short stacking energy: -162.748 Base-Backbone interact. energy: -1.433 local terms energy: -170.061774 where: bonds (distance) C4'-P energy: -27.364 bonds (distance) P-C4' energy: -36.691 flat angles C4'-P-C4' energy: -35.691 flat angles P-C4'-P energy: -23.271 tors. eta vs tors. theta energy: -47.044 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: 6, replica: 2 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -488.333865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.333865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.333865 (E_RNA) where: Base-Base interactions energy: -320.127 where: short stacking energy: -143.406 Base-Backbone interact. energy: 0.013 local terms energy: -168.220059 where: bonds (distance) C4'-P energy: -36.585 bonds (distance) P-C4' energy: -39.896 flat angles C4'-P-C4' energy: -26.481 flat angles P-C4'-P energy: -21.778 tors. eta vs tors. theta energy: -43.480 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: 9 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -445.652802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.652802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.652802 (E_RNA) where: Base-Base interactions energy: -297.569 where: short stacking energy: -128.667 Base-Backbone interact. energy: -0.091 local terms energy: -147.993177 where: bonds (distance) C4'-P energy: -31.250 bonds (distance) P-C4' energy: -30.608 flat angles C4'-P-C4' energy: -32.046 flat angles P-C4'-P energy: -25.070 tors. eta vs tors. theta energy: -29.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -351.683140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.683140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.683140 (E_RNA) where: Base-Base interactions energy: -220.130 where: short stacking energy: -88.036 Base-Backbone interact. energy: -0.865 local terms energy: -130.688489 where: bonds (distance) C4'-P energy: -29.504 bonds (distance) P-C4' energy: -32.445 flat angles C4'-P-C4' energy: -35.610 flat angles P-C4'-P energy: -15.567 tors. eta vs tors. theta energy: -17.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -330.625213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.625213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.625213 (E_RNA) where: Base-Base interactions energy: -200.546 where: short stacking energy: -95.470 Base-Backbone interact. energy: -0.572 local terms energy: -129.506839 where: bonds (distance) C4'-P energy: -34.338 bonds (distance) P-C4' energy: -25.752 flat angles C4'-P-C4' energy: -39.585 flat angles P-C4'-P energy: -12.814 tors. eta vs tors. theta energy: -17.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -234.948795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.948795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.948795 (E_RNA) where: Base-Base interactions energy: -127.933 where: short stacking energy: -67.529 Base-Backbone interact. energy: 0.905 local terms energy: -107.920707 where: bonds (distance) C4'-P energy: -35.398 bonds (distance) P-C4' energy: -26.350 flat angles C4'-P-C4' energy: -27.008 flat angles P-C4'-P energy: -17.762 tors. eta vs tors. theta energy: -1.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -649.235861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.235861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.235861 (E_RNA) where: Base-Base interactions energy: -457.540 where: short stacking energy: -188.445 Base-Backbone interact. energy: 0.366 local terms energy: -192.061671 where: bonds (distance) C4'-P energy: -31.199 bonds (distance) P-C4' energy: -32.548 flat angles C4'-P-C4' energy: -40.745 flat angles P-C4'-P energy: -29.044 tors. eta vs tors. theta energy: -58.526 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: 10 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -627.066137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.066137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.066137 (E_RNA) where: Base-Base interactions energy: -433.173 where: short stacking energy: -194.295 Base-Backbone interact. energy: -0.813 local terms energy: -193.080421 where: bonds (distance) C4'-P energy: -29.926 bonds (distance) P-C4' energy: -32.393 flat angles C4'-P-C4' energy: -44.986 flat angles P-C4'-P energy: -32.410 tors. eta vs tors. theta energy: -53.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -583.927532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.927532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.927532 (E_RNA) where: Base-Base interactions energy: -389.710 where: short stacking energy: -171.884 Base-Backbone interact. energy: -2.104 local terms energy: -192.113749 where: bonds (distance) C4'-P energy: -39.103 bonds (distance) P-C4' energy: -39.729 flat angles C4'-P-C4' energy: -38.780 flat angles P-C4'-P energy: -28.139 tors. eta vs tors. theta energy: -46.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -554.490712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.490712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.490712 (E_RNA) where: Base-Base interactions energy: -386.193 where: short stacking energy: -162.077 Base-Backbone interact. energy: -0.543 local terms energy: -167.754275 where: bonds (distance) C4'-P energy: -30.695 bonds (distance) P-C4' energy: -35.515 flat angles C4'-P-C4' energy: -36.698 flat angles P-C4'-P energy: -23.933 tors. eta vs tors. theta energy: -40.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -522.077015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.077015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.077015 (E_RNA) where: Base-Base interactions energy: -341.721 where: short stacking energy: -148.367 Base-Backbone interact. energy: -0.478 local terms energy: -179.877157 where: bonds (distance) C4'-P energy: -27.956 bonds (distance) P-C4' energy: -43.385 flat angles C4'-P-C4' energy: -39.782 flat angles P-C4'-P energy: -24.983 tors. eta vs tors. theta energy: -43.772 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: 9 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -496.592061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.592061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.592061 (E_RNA) where: Base-Base interactions energy: -324.416 where: short stacking energy: -142.007 Base-Backbone interact. energy: -1.706 local terms energy: -170.470136 where: bonds (distance) C4'-P energy: -23.852 bonds (distance) P-C4' energy: -42.059 flat angles C4'-P-C4' energy: -38.001 flat angles P-C4'-P energy: -24.451 tors. eta vs tors. theta energy: -42.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -463.098463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.098463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.098463 (E_RNA) where: Base-Base interactions energy: -307.922 where: short stacking energy: -139.360 Base-Backbone interact. energy: -0.149 local terms energy: -155.027210 where: bonds (distance) C4'-P energy: -21.139 bonds (distance) P-C4' energy: -37.024 flat angles C4'-P-C4' energy: -42.114 flat angles P-C4'-P energy: -21.810 tors. eta vs tors. theta energy: -32.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -344.018060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.018060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.018060 (E_RNA) where: Base-Base interactions energy: -223.639 where: short stacking energy: -93.126 Base-Backbone interact. energy: -1.497 local terms energy: -118.882103 where: bonds (distance) C4'-P energy: -33.377 bonds (distance) P-C4' energy: -29.090 flat angles C4'-P-C4' energy: -22.148 flat angles P-C4'-P energy: -23.117 tors. eta vs tors. theta energy: -11.150 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: 101 Temperature: 1.300000 Total energy: -312.305896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.305896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.305896 (E_RNA) where: Base-Base interactions energy: -193.728 where: short stacking energy: -76.618 Base-Backbone interact. energy: 0.240 local terms energy: -118.817358 where: bonds (distance) C4'-P energy: -30.841 bonds (distance) P-C4' energy: -30.240 flat angles C4'-P-C4' energy: -21.538 flat angles P-C4'-P energy: -21.724 tors. eta vs tors. theta energy: -14.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -245.161858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.161858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.161858 (E_RNA) where: Base-Base interactions energy: -133.672 where: short stacking energy: -70.264 Base-Backbone interact. energy: 0.187 local terms energy: -111.676675 where: bonds (distance) C4'-P energy: -35.061 bonds (distance) P-C4' energy: -39.342 flat angles C4'-P-C4' energy: -20.413 flat angles P-C4'-P energy: -9.080 tors. eta vs tors. theta energy: -7.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -641.553189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.553189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.553189 (E_RNA) where: Base-Base interactions energy: -444.875 where: short stacking energy: -191.628 Base-Backbone interact. energy: -1.061 local terms energy: -195.616832 where: bonds (distance) C4'-P energy: -38.651 bonds (distance) P-C4' energy: -30.347 flat angles C4'-P-C4' energy: -40.610 flat angles P-C4'-P energy: -31.898 tors. eta vs tors. theta energy: -54.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -645.594119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.594119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.594119 (E_RNA) where: Base-Base interactions energy: -450.164 where: short stacking energy: -184.563 Base-Backbone interact. energy: -1.829 local terms energy: -193.600226 where: bonds (distance) C4'-P energy: -32.067 bonds (distance) P-C4' energy: -36.060 flat angles C4'-P-C4' energy: -41.799 flat angles P-C4'-P energy: -23.605 tors. eta vs tors. theta energy: -60.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -584.651114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.651114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.651114 (E_RNA) where: Base-Base interactions energy: -387.646 where: short stacking energy: -167.889 Base-Backbone interact. energy: -1.462 local terms energy: -195.542671 where: bonds (distance) C4'-P energy: -39.178 bonds (distance) P-C4' energy: -41.458 flat angles C4'-P-C4' energy: -40.983 flat angles P-C4'-P energy: -23.786 tors. eta vs tors. theta energy: -50.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -559.775123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.775123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.775123 (E_RNA) where: Base-Base interactions energy: -387.934 where: short stacking energy: -167.217 Base-Backbone interact. energy: -1.562 local terms energy: -170.279003 where: bonds (distance) C4'-P energy: -34.917 bonds (distance) P-C4' energy: -24.635 flat angles C4'-P-C4' energy: -33.215 flat angles P-C4'-P energy: -29.077 tors. eta vs tors. theta energy: -48.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -525.689416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.689416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.689416 (E_RNA) where: Base-Base interactions energy: -349.036 where: short stacking energy: -153.360 Base-Backbone interact. energy: -0.799 local terms energy: -175.854213 where: bonds (distance) C4'-P energy: -35.146 bonds (distance) P-C4' energy: -35.804 flat angles C4'-P-C4' energy: -37.256 flat angles P-C4'-P energy: -23.072 tors. eta vs tors. theta energy: -44.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -469.572371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.572371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.572371 (E_RNA) where: Base-Base interactions energy: -317.317 where: short stacking energy: -129.061 Base-Backbone interact. energy: -1.193 local terms energy: -151.062311 where: bonds (distance) C4'-P energy: -29.475 bonds (distance) P-C4' energy: -28.459 flat angles C4'-P-C4' energy: -42.023 flat angles P-C4'-P energy: -24.250 tors. eta vs tors. theta energy: -26.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -487.744774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.744774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.744774 (E_RNA) where: Base-Base interactions energy: -315.049 where: short stacking energy: -137.971 Base-Backbone interact. energy: -1.488 local terms energy: -171.208057 where: bonds (distance) C4'-P energy: -33.199 bonds (distance) P-C4' energy: -32.658 flat angles C4'-P-C4' energy: -35.057 flat angles P-C4'-P energy: -28.326 tors. eta vs tors. theta energy: -41.968 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: 8, replica: 7 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -303.348894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.348894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.348894 (E_RNA) where: Base-Base interactions energy: -158.955 where: short stacking energy: -74.258 Base-Backbone interact. energy: 0.142 local terms energy: -144.536227 where: bonds (distance) C4'-P energy: -28.170 bonds (distance) P-C4' energy: -44.713 flat angles C4'-P-C4' energy: -38.555 flat angles P-C4'-P energy: -27.815 tors. eta vs tors. theta energy: -5.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -308.788622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.788622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.788622 (E_RNA) where: Base-Base interactions energy: -187.482 where: short stacking energy: -90.813 Base-Backbone interact. energy: -0.940 local terms energy: -120.366705 where: bonds (distance) C4'-P energy: -27.469 bonds (distance) P-C4' energy: -25.012 flat angles C4'-P-C4' energy: -31.830 flat angles P-C4'-P energy: -21.377 tors. eta vs tors. theta energy: -14.680 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: 5 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -256.525917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.525917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.525917 (E_RNA) where: Base-Base interactions energy: -152.558 where: short stacking energy: -76.191 Base-Backbone interact. energy: 0.736 local terms energy: -104.703295 where: bonds (distance) C4'-P energy: -34.257 bonds (distance) P-C4' energy: -19.222 flat angles C4'-P-C4' energy: -28.109 flat angles P-C4'-P energy: -21.098 tors. eta vs tors. theta energy: -2.018 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: 10 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -644.312469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.312469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.312469 (E_RNA) where: Base-Base interactions energy: -446.855 where: short stacking energy: -185.983 Base-Backbone interact. energy: -0.456 local terms energy: -197.000897 where: bonds (distance) C4'-P energy: -39.031 bonds (distance) P-C4' energy: -39.308 flat angles C4'-P-C4' energy: -38.707 flat angles P-C4'-P energy: -26.303 tors. eta vs tors. theta energy: -53.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -628.803789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.803789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.803789 (E_RNA) where: Base-Base interactions energy: -436.262 where: short stacking energy: -185.970 Base-Backbone interact. energy: -0.175 local terms energy: -192.367176 where: bonds (distance) C4'-P energy: -36.999 bonds (distance) P-C4' energy: -37.544 flat angles C4'-P-C4' energy: -37.280 flat angles P-C4'-P energy: -31.205 tors. eta vs tors. theta energy: -49.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -581.748981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.748981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.748981 (E_RNA) where: Base-Base interactions energy: -398.328 where: short stacking energy: -163.851 Base-Backbone interact. energy: -0.831 local terms energy: -182.589632 where: bonds (distance) C4'-P energy: -32.710 bonds (distance) P-C4' energy: -38.377 flat angles C4'-P-C4' energy: -39.103 flat angles P-C4'-P energy: -25.104 tors. eta vs tors. theta energy: -47.295 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: 6 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -523.274628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.274628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.274628 (E_RNA) where: Base-Base interactions energy: -344.536 where: short stacking energy: -155.692 Base-Backbone interact. energy: -0.150 local terms energy: -178.589527 where: bonds (distance) C4'-P energy: -34.002 bonds (distance) P-C4' energy: -34.875 flat angles C4'-P-C4' energy: -36.167 flat angles P-C4'-P energy: -27.635 tors. eta vs tors. theta energy: -45.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -530.558627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.558627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.558627 (E_RNA) where: Base-Base interactions energy: -365.079 where: short stacking energy: -157.928 Base-Backbone interact. energy: -0.346 local terms energy: -165.133332 where: bonds (distance) C4'-P energy: -27.578 bonds (distance) P-C4' energy: -38.073 flat angles C4'-P-C4' energy: -32.669 flat angles P-C4'-P energy: -28.865 tors. eta vs tors. theta energy: -37.948 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: 9 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -452.799144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.799144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.799144 (E_RNA) where: Base-Base interactions energy: -304.522 where: short stacking energy: -133.958 Base-Backbone interact. energy: -0.917 local terms energy: -147.360427 where: bonds (distance) C4'-P energy: -36.326 bonds (distance) P-C4' energy: -35.954 flat angles C4'-P-C4' energy: -34.751 flat angles P-C4'-P energy: -14.720 tors. eta vs tors. theta energy: -25.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -467.061329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.061329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.061329 (E_RNA) where: Base-Base interactions energy: -312.149 where: short stacking energy: -138.940 Base-Backbone interact. energy: 2.308 local terms energy: -157.220375 where: bonds (distance) C4'-P energy: -30.024 bonds (distance) P-C4' energy: -39.095 flat angles C4'-P-C4' energy: -29.405 flat angles P-C4'-P energy: -24.703 tors. eta vs tors. theta energy: -33.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -314.373788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.373788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.373788 (E_RNA) where: Base-Base interactions energy: -185.283 where: short stacking energy: -87.366 Base-Backbone interact. energy: -0.293 local terms energy: -128.797635 where: bonds (distance) C4'-P energy: -28.954 bonds (distance) P-C4' energy: -34.993 flat angles C4'-P-C4' energy: -31.685 flat angles P-C4'-P energy: -17.010 tors. eta vs tors. theta energy: -16.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -300.707807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.707807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.707807 (E_RNA) where: Base-Base interactions energy: -174.307 where: short stacking energy: -84.660 Base-Backbone interact. energy: -0.744 local terms energy: -125.656488 where: bonds (distance) C4'-P energy: -28.524 bonds (distance) P-C4' energy: -36.092 flat angles C4'-P-C4' energy: -34.937 flat angles P-C4'-P energy: -11.902 tors. eta vs tors. theta energy: -14.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -225.786289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.786289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.786289 (E_RNA) where: Base-Base interactions energy: -122.110 where: short stacking energy: -70.398 Base-Backbone interact. energy: -0.110 local terms energy: -103.566219 where: bonds (distance) C4'-P energy: -34.940 bonds (distance) P-C4' energy: -23.821 flat angles C4'-P-C4' energy: -25.864 flat angles P-C4'-P energy: -19.089 tors. eta vs tors. theta energy: 0.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -635.678594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.678594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.678594 (E_RNA) where: Base-Base interactions energy: -443.392 where: short stacking energy: -185.365 Base-Backbone interact. energy: 1.413 local terms energy: -193.699306 where: bonds (distance) C4'-P energy: -35.893 bonds (distance) P-C4' energy: -39.215 flat angles C4'-P-C4' energy: -36.151 flat angles P-C4'-P energy: -24.909 tors. eta vs tors. theta energy: -57.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -612.973263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.973263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.973263 (E_RNA) where: Base-Base interactions energy: -416.180 where: short stacking energy: -164.806 Base-Backbone interact. energy: -0.278 local terms energy: -196.514822 where: bonds (distance) C4'-P energy: -34.192 bonds (distance) P-C4' energy: -35.383 flat angles C4'-P-C4' energy: -41.453 flat angles P-C4'-P energy: -30.874 tors. eta vs tors. theta energy: -54.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -577.325714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.325714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.325714 (E_RNA) where: Base-Base interactions energy: -394.300 where: short stacking energy: -163.427 Base-Backbone interact. energy: -3.243 local terms energy: -179.782898 where: bonds (distance) C4'-P energy: -32.185 bonds (distance) P-C4' energy: -38.147 flat angles C4'-P-C4' energy: -38.280 flat angles P-C4'-P energy: -25.915 tors. eta vs tors. theta energy: -45.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -540.780898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.780898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.780898 (E_RNA) where: Base-Base interactions energy: -375.895 where: short stacking energy: -166.783 Base-Backbone interact. energy: -0.986 local terms energy: -163.899965 where: bonds (distance) C4'-P energy: -34.695 bonds (distance) P-C4' energy: -32.359 flat angles C4'-P-C4' energy: -28.286 flat angles P-C4'-P energy: -26.442 tors. eta vs tors. theta energy: -42.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -523.675447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.675447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.675447 (E_RNA) where: Base-Base interactions energy: -352.417 where: short stacking energy: -144.384 Base-Backbone interact. energy: -0.033 local terms energy: -171.225533 where: bonds (distance) C4'-P energy: -28.575 bonds (distance) P-C4' energy: -41.076 flat angles C4'-P-C4' energy: -42.011 flat angles P-C4'-P energy: -20.027 tors. eta vs tors. theta energy: -39.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -442.810791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.810791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.810791 (E_RNA) where: Base-Base interactions energy: -280.987 where: short stacking energy: -120.613 Base-Backbone interact. energy: -1.373 local terms energy: -160.450450 where: bonds (distance) C4'-P energy: -31.177 bonds (distance) P-C4' energy: -39.430 flat angles C4'-P-C4' energy: -38.859 flat angles P-C4'-P energy: -23.716 tors. eta vs tors. theta energy: -27.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -438.826329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.826329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.826329 (E_RNA) where: Base-Base interactions energy: -286.426 where: short stacking energy: -130.886 Base-Backbone interact. energy: -0.031 local terms energy: -152.369166 where: bonds (distance) C4'-P energy: -36.427 bonds (distance) P-C4' energy: -26.183 flat angles C4'-P-C4' energy: -36.898 flat angles P-C4'-P energy: -23.261 tors. eta vs tors. theta energy: -29.600 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: 8 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -327.324582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.324582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.324582 (E_RNA) where: Base-Base interactions energy: -186.230 where: short stacking energy: -94.202 Base-Backbone interact. energy: -1.357 local terms energy: -139.737610 where: bonds (distance) C4'-P energy: -37.752 bonds (distance) P-C4' energy: -37.016 flat angles C4'-P-C4' energy: -41.896 flat angles P-C4'-P energy: -14.022 tors. eta vs tors. theta energy: -9.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -312.589086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.589086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.589086 (E_RNA) where: Base-Base interactions energy: -189.390 where: short stacking energy: -87.747 Base-Backbone interact. energy: 0.899 local terms energy: -124.098232 where: bonds (distance) C4'-P energy: -20.456 bonds (distance) P-C4' energy: -25.190 flat angles C4'-P-C4' energy: -37.440 flat angles P-C4'-P energy: -27.313 tors. eta vs tors. theta energy: -13.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -270.902591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.902591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.902591 (E_RNA) where: Base-Base interactions energy: -145.536 where: short stacking energy: -78.347 Base-Backbone interact. energy: -0.105 local terms energy: -125.262243 where: bonds (distance) C4'-P energy: -24.309 bonds (distance) P-C4' energy: -35.189 flat angles C4'-P-C4' energy: -33.272 flat angles P-C4'-P energy: -18.109 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: 3 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -633.580992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.580992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.580992 (E_RNA) where: Base-Base interactions energy: -431.133 where: short stacking energy: -176.882 Base-Backbone interact. energy: -2.076 local terms energy: -200.371819 where: bonds (distance) C4'-P energy: -39.234 bonds (distance) P-C4' energy: -41.587 flat angles C4'-P-C4' energy: -35.908 flat angles P-C4'-P energy: -28.283 tors. eta vs tors. theta energy: -55.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -586.630153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.630153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.630153 (E_RNA) where: Base-Base interactions energy: -406.349 where: short stacking energy: -173.647 Base-Backbone interact. energy: -0.551 local terms energy: -179.729741 where: bonds (distance) C4'-P energy: -36.272 bonds (distance) P-C4' energy: -25.901 flat angles C4'-P-C4' energy: -38.384 flat angles P-C4'-P energy: -30.464 tors. eta vs tors. theta energy: -48.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -610.384301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.384301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.384301 (E_RNA) where: Base-Base interactions energy: -427.914 where: short stacking energy: -177.878 Base-Backbone interact. energy: -0.717 local terms energy: -181.753847 where: bonds (distance) C4'-P energy: -35.318 bonds (distance) P-C4' energy: -40.313 flat angles C4'-P-C4' energy: -29.413 flat angles P-C4'-P energy: -26.569 tors. eta vs tors. theta energy: -50.141 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: 4, replica: 6 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -541.698820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.698820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.698820 (E_RNA) where: Base-Base interactions energy: -359.345 where: short stacking energy: -160.972 Base-Backbone interact. energy: -0.924 local terms energy: -181.429598 where: bonds (distance) C4'-P energy: -32.503 bonds (distance) P-C4' energy: -38.070 flat angles C4'-P-C4' energy: -37.795 flat angles P-C4'-P energy: -27.137 tors. eta vs tors. theta energy: -45.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -534.577676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.577676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.577676 (E_RNA) where: Base-Base interactions energy: -379.913 where: short stacking energy: -157.280 Base-Backbone interact. energy: -1.612 local terms energy: -153.052962 where: bonds (distance) C4'-P energy: -28.905 bonds (distance) P-C4' energy: -27.405 flat angles C4'-P-C4' energy: -36.945 flat angles P-C4'-P energy: -27.255 tors. eta vs tors. theta energy: -32.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -469.227456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.227456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.227456 (E_RNA) where: Base-Base interactions energy: -307.781 where: short stacking energy: -138.633 Base-Backbone interact. energy: -2.425 local terms energy: -159.021323 where: bonds (distance) C4'-P energy: -27.875 bonds (distance) P-C4' energy: -34.984 flat angles C4'-P-C4' energy: -36.797 flat angles P-C4'-P energy: -25.047 tors. eta vs tors. theta energy: -34.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -411.547238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.547238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.547238 (E_RNA) where: Base-Base interactions energy: -264.390 where: short stacking energy: -121.715 Base-Backbone interact. energy: 0.098 local terms energy: -147.255400 where: bonds (distance) C4'-P energy: -26.855 bonds (distance) P-C4' energy: -34.733 flat angles C4'-P-C4' energy: -34.870 flat angles P-C4'-P energy: -18.346 tors. eta vs tors. theta energy: -32.451 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: 8, replica: 8 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -337.171597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.171597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.171597 (E_RNA) where: Base-Base interactions energy: -208.499 where: short stacking energy: -81.252 Base-Backbone interact. energy: 0.043 local terms energy: -128.715358 where: bonds (distance) C4'-P energy: -28.604 bonds (distance) P-C4' energy: -35.370 flat angles C4'-P-C4' energy: -31.003 flat angles P-C4'-P energy: -19.886 tors. eta vs tors. theta energy: -13.853 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: 5 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -258.848789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.848789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.848789 (E_RNA) where: Base-Base interactions energy: -160.731 where: short stacking energy: -73.511 Base-Backbone interact. energy: -1.104 local terms energy: -97.013534 where: bonds (distance) C4'-P energy: -23.817 bonds (distance) P-C4' energy: -26.403 flat angles C4'-P-C4' energy: -31.845 flat angles P-C4'-P energy: -16.207 tors. eta vs tors. theta energy: 1.258 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: 10, replica: 7 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -272.876777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.876777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.876777 (E_RNA) where: Base-Base interactions energy: -152.150 where: short stacking energy: -69.721 Base-Backbone interact. energy: -0.369 local terms energy: -120.358177 where: bonds (distance) C4'-P energy: -30.980 bonds (distance) P-C4' energy: -32.553 flat angles C4'-P-C4' energy: -30.264 flat angles P-C4'-P energy: -16.575 tors. eta vs tors. theta energy: -9.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -653.060593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.060593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.060593 (E_RNA) where: Base-Base interactions energy: -452.922 where: short stacking energy: -196.703 Base-Backbone interact. energy: -1.168 local terms energy: -198.971287 where: bonds (distance) C4'-P energy: -34.241 bonds (distance) P-C4' energy: -40.570 flat angles C4'-P-C4' energy: -44.852 flat angles P-C4'-P energy: -22.897 tors. eta vs tors. theta energy: -56.411 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: 1 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -583.431446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.431446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.431446 (E_RNA) where: Base-Base interactions energy: -397.558 where: short stacking energy: -167.098 Base-Backbone interact. energy: -0.308 local terms energy: -185.566185 where: bonds (distance) C4'-P energy: -41.686 bonds (distance) P-C4' energy: -36.962 flat angles C4'-P-C4' energy: -37.064 flat angles P-C4'-P energy: -19.300 tors. eta vs tors. theta energy: -50.555 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: 6 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -575.064893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.064893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.064893 (E_RNA) where: Base-Base interactions energy: -392.464 where: short stacking energy: -169.056 Base-Backbone interact. energy: -0.422 local terms energy: -182.179231 where: bonds (distance) C4'-P energy: -36.501 bonds (distance) P-C4' energy: -29.586 flat angles C4'-P-C4' energy: -43.420 flat angles P-C4'-P energy: -29.133 tors. eta vs tors. theta energy: -43.540 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: 10 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -597.760683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.760683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.760683 (E_RNA) where: Base-Base interactions energy: -410.385 where: short stacking energy: -164.484 Base-Backbone interact. energy: 1.729 local terms energy: -189.104516 where: bonds (distance) C4'-P energy: -36.914 bonds (distance) P-C4' energy: -37.049 flat angles C4'-P-C4' energy: -39.605 flat angles P-C4'-P energy: -24.877 tors. eta vs tors. theta energy: -50.660 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: 5, replica: 4 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -542.400926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.400926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.400926 (E_RNA) where: Base-Base interactions energy: -382.894 where: short stacking energy: -153.353 Base-Backbone interact. energy: 1.370 local terms energy: -160.876924 where: bonds (distance) C4'-P energy: -31.867 bonds (distance) P-C4' energy: -36.923 flat angles C4'-P-C4' energy: -37.012 flat angles P-C4'-P energy: -15.177 tors. eta vs tors. theta energy: -39.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -465.171383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.171383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.171383 (E_RNA) where: Base-Base interactions energy: -306.019 where: short stacking energy: -136.771 Base-Backbone interact. energy: -0.445 local terms energy: -158.707717 where: bonds (distance) C4'-P energy: -34.620 bonds (distance) P-C4' energy: -35.466 flat angles C4'-P-C4' energy: -39.237 flat angles P-C4'-P energy: -17.242 tors. eta vs tors. theta energy: -32.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -418.473046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.473046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.473046 (E_RNA) where: Base-Base interactions energy: -250.368 where: short stacking energy: -125.508 Base-Backbone interact. energy: -0.167 local terms energy: -167.937416 where: bonds (distance) C4'-P energy: -31.620 bonds (distance) P-C4' energy: -41.292 flat angles C4'-P-C4' energy: -33.634 flat angles P-C4'-P energy: -25.902 tors. eta vs tors. theta energy: -35.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -339.123114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.123114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.123114 (E_RNA) where: Base-Base interactions energy: -214.557 where: short stacking energy: -93.265 Base-Backbone interact. energy: -0.863 local terms energy: -123.703000 where: bonds (distance) C4'-P energy: -29.379 bonds (distance) P-C4' energy: -39.904 flat angles C4'-P-C4' energy: -22.561 flat angles P-C4'-P energy: -19.652 tors. eta vs tors. theta energy: -12.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -293.801682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.801682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.801682 (E_RNA) where: Base-Base interactions energy: -155.679 where: short stacking energy: -65.044 Base-Backbone interact. energy: 0.090 local terms energy: -138.212604 where: bonds (distance) C4'-P energy: -39.107 bonds (distance) P-C4' energy: -36.159 flat angles C4'-P-C4' energy: -30.732 flat angles P-C4'-P energy: -19.276 tors. eta vs tors. theta energy: -12.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -268.834342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.834342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.834342 (E_RNA) where: Base-Base interactions energy: -145.280 where: short stacking energy: -59.731 Base-Backbone interact. energy: -2.362 local terms energy: -121.192224 where: bonds (distance) C4'-P energy: -28.624 bonds (distance) P-C4' energy: -24.794 flat angles C4'-P-C4' energy: -35.978 flat angles P-C4'-P energy: -20.756 tors. eta vs tors. theta energy: -11.041 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: 3 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -647.941352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.941352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.941352 (E_RNA) where: Base-Base interactions energy: -443.000 where: short stacking energy: -182.384 Base-Backbone interact. energy: -1.274 local terms energy: -203.666838 where: bonds (distance) C4'-P energy: -39.430 bonds (distance) P-C4' energy: -38.453 flat angles C4'-P-C4' energy: -41.128 flat angles P-C4'-P energy: -28.314 tors. eta vs tors. theta energy: -56.343 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: 6 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -579.570513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.570513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.570513 (E_RNA) where: Base-Base interactions energy: -403.540 where: short stacking energy: -176.046 Base-Backbone interact. energy: -0.988 local terms energy: -175.041869 where: bonds (distance) C4'-P energy: -34.203 bonds (distance) P-C4' energy: -31.038 flat angles C4'-P-C4' energy: -43.264 flat angles P-C4'-P energy: -17.013 tors. eta vs tors. theta energy: -49.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -581.299807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.299807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.299807 (E_RNA) where: Base-Base interactions energy: -391.400 where: short stacking energy: -170.857 Base-Backbone interact. energy: -1.410 local terms energy: -188.490147 where: bonds (distance) C4'-P energy: -41.252 bonds (distance) P-C4' energy: -32.534 flat angles C4'-P-C4' energy: -37.991 flat angles P-C4'-P energy: -28.329 tors. eta vs tors. theta energy: -48.384 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: 10 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -605.422158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.422158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.422158 (E_RNA) where: Base-Base interactions energy: -418.756 where: short stacking energy: -161.011 Base-Backbone interact. energy: 0.300 local terms energy: -186.966695 where: bonds (distance) C4'-P energy: -40.851 bonds (distance) P-C4' energy: -29.512 flat angles C4'-P-C4' energy: -43.764 flat angles P-C4'-P energy: -22.804 tors. eta vs tors. theta energy: -50.036 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: 4 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -507.754830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.754830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.754830 (E_RNA) where: Base-Base interactions energy: -349.872 where: short stacking energy: -136.080 Base-Backbone interact. energy: -0.875 local terms energy: -157.007948 where: bonds (distance) C4'-P energy: -29.574 bonds (distance) P-C4' energy: -38.487 flat angles C4'-P-C4' energy: -31.956 flat angles P-C4'-P energy: -21.848 tors. eta vs tors. theta energy: -35.143 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: 2 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -413.447532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.447532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.447532 (E_RNA) where: Base-Base interactions energy: -265.620 where: short stacking energy: -123.554 Base-Backbone interact. energy: -0.727 local terms energy: -147.100687 where: bonds (distance) C4'-P energy: -27.765 bonds (distance) P-C4' energy: -43.847 flat angles C4'-P-C4' energy: -35.651 flat angles P-C4'-P energy: -18.483 tors. eta vs tors. theta energy: -21.354 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: 9 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -466.546696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.546696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.546696 (E_RNA) where: Base-Base interactions energy: -329.046 where: short stacking energy: -130.862 Base-Backbone interact. energy: -1.362 local terms energy: -136.139063 where: bonds (distance) C4'-P energy: -35.579 bonds (distance) P-C4' energy: -26.163 flat angles C4'-P-C4' energy: -32.946 flat angles P-C4'-P energy: -14.996 tors. eta vs tors. theta energy: -26.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -324.471211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.471211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.471211 (E_RNA) where: Base-Base interactions energy: -204.052 where: short stacking energy: -97.384 Base-Backbone interact. energy: 0.348 local terms energy: -120.766279 where: bonds (distance) C4'-P energy: -32.063 bonds (distance) P-C4' energy: -36.098 flat angles C4'-P-C4' energy: -25.251 flat angles P-C4'-P energy: -14.252 tors. eta vs tors. theta energy: -13.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -347.663459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.663459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.663459 (E_RNA) where: Base-Base interactions energy: -211.908 where: short stacking energy: -94.683 Base-Backbone interact. energy: -0.597 local terms energy: -135.157990 where: bonds (distance) C4'-P energy: -35.504 bonds (distance) P-C4' energy: -29.602 flat angles C4'-P-C4' energy: -30.102 flat angles P-C4'-P energy: -25.608 tors. eta vs tors. theta energy: -14.341 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: 7 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -215.703712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.703712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.703712 (E_RNA) where: Base-Base interactions energy: -116.035 where: short stacking energy: -66.675 Base-Backbone interact. energy: -0.153 local terms energy: -99.515385 where: bonds (distance) C4'-P energy: -30.752 bonds (distance) P-C4' energy: -30.120 flat angles C4'-P-C4' energy: -28.102 flat angles P-C4'-P energy: -13.976 tors. eta vs tors. theta energy: 3.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -641.864619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.864619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.864619 (E_RNA) where: Base-Base interactions energy: -436.996 where: short stacking energy: -177.985 Base-Backbone interact. energy: -2.468 local terms energy: -202.400791 where: bonds (distance) C4'-P energy: -37.968 bonds (distance) P-C4' energy: -41.013 flat angles C4'-P-C4' energy: -41.623 flat angles P-C4'-P energy: -28.631 tors. eta vs tors. theta energy: -53.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -576.206730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.206730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.206730 (E_RNA) where: Base-Base interactions energy: -386.661 where: short stacking energy: -168.237 Base-Backbone interact. energy: -1.145 local terms energy: -188.401438 where: bonds (distance) C4'-P energy: -34.114 bonds (distance) P-C4' energy: -32.976 flat angles C4'-P-C4' energy: -45.528 flat angles P-C4'-P energy: -25.338 tors. eta vs tors. theta energy: -50.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -569.601837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.601837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.601837 (E_RNA) where: Base-Base interactions energy: -380.380 where: short stacking energy: -162.265 Base-Backbone interact. energy: 0.447 local terms energy: -189.668746 where: bonds (distance) C4'-P energy: -38.982 bonds (distance) P-C4' energy: -38.000 flat angles C4'-P-C4' energy: -38.705 flat angles P-C4'-P energy: -27.875 tors. eta vs tors. theta energy: -46.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -610.217240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.217240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.217240 (E_RNA) where: Base-Base interactions energy: -417.948 where: short stacking energy: -168.039 Base-Backbone interact. energy: -0.619 local terms energy: -191.649904 where: bonds (distance) C4'-P energy: -31.448 bonds (distance) P-C4' energy: -36.543 flat angles C4'-P-C4' energy: -44.805 flat angles P-C4'-P energy: -27.527 tors. eta vs tors. theta energy: -51.327 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: 5, replica: 4 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -531.201605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.201605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.201605 (E_RNA) where: Base-Base interactions energy: -365.984 where: short stacking energy: -147.908 Base-Backbone interact. energy: -1.057 local terms energy: -164.160724 where: bonds (distance) C4'-P energy: -32.470 bonds (distance) P-C4' energy: -32.840 flat angles C4'-P-C4' energy: -38.304 flat angles P-C4'-P energy: -25.932 tors. eta vs tors. theta energy: -34.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -442.384213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.384213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.384213 (E_RNA) where: Base-Base interactions energy: -288.824 where: short stacking energy: -121.876 Base-Backbone interact. energy: -0.729 local terms energy: -152.830393 where: bonds (distance) C4'-P energy: -28.552 bonds (distance) P-C4' energy: -35.786 flat angles C4'-P-C4' energy: -37.820 flat angles P-C4'-P energy: -19.319 tors. eta vs tors. theta energy: -31.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -460.221613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.221613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.221613 (E_RNA) where: Base-Base interactions energy: -302.566 where: short stacking energy: -140.629 Base-Backbone interact. energy: -1.072 local terms energy: -156.583597 where: bonds (distance) C4'-P energy: -36.334 bonds (distance) P-C4' energy: -31.832 flat angles C4'-P-C4' energy: -28.356 flat angles P-C4'-P energy: -26.036 tors. eta vs tors. theta energy: -34.026 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: 5 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -351.865504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.865504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.865504 (E_RNA) where: Base-Base interactions energy: -206.845 where: short stacking energy: -89.923 Base-Backbone interact. energy: -1.856 local terms energy: -143.164655 where: bonds (distance) C4'-P energy: -37.685 bonds (distance) P-C4' energy: -33.754 flat angles C4'-P-C4' energy: -29.692 flat angles P-C4'-P energy: -28.826 tors. eta vs tors. theta energy: -13.207 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: 7 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -237.839999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.839999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.839999 (E_RNA) where: Base-Base interactions energy: -124.401 where: short stacking energy: -61.911 Base-Backbone interact. energy: -1.071 local terms energy: -112.368400 where: bonds (distance) C4'-P energy: -33.011 bonds (distance) P-C4' energy: -37.222 flat angles C4'-P-C4' energy: -19.438 flat angles P-C4'-P energy: -15.720 tors. eta vs tors. theta energy: -6.977 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: 8 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -295.255542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.255542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.255542 (E_RNA) where: Base-Base interactions energy: -179.398 where: short stacking energy: -90.702 Base-Backbone interact. energy: -0.425 local terms energy: -115.432251 where: bonds (distance) C4'-P energy: -26.737 bonds (distance) P-C4' energy: -30.518 flat angles C4'-P-C4' energy: -31.040 flat angles P-C4'-P energy: -15.888 tors. eta vs tors. theta energy: -11.249 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: 1, replica: 3 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -629.557600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.557600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.557600 (E_RNA) where: Base-Base interactions energy: -440.811 where: short stacking energy: -191.273 Base-Backbone interact. energy: -0.502 local terms energy: -188.243849 where: bonds (distance) C4'-P energy: -33.795 bonds (distance) P-C4' energy: -41.345 flat angles C4'-P-C4' energy: -40.334 flat angles P-C4'-P energy: -24.770 tors. eta vs tors. theta energy: -48.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -603.861739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.861739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.861739 (E_RNA) where: Base-Base interactions energy: -401.323 where: short stacking energy: -180.267 Base-Backbone interact. energy: -0.156 local terms energy: -202.382205 where: bonds (distance) C4'-P energy: -37.842 bonds (distance) P-C4' energy: -40.637 flat angles C4'-P-C4' energy: -37.769 flat angles P-C4'-P energy: -31.887 tors. eta vs tors. theta energy: -54.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -563.648151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.648151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.648151 (E_RNA) where: Base-Base interactions energy: -387.722 where: short stacking energy: -177.837 Base-Backbone interact. energy: 0.306 local terms energy: -176.231687 where: bonds (distance) C4'-P energy: -35.904 bonds (distance) P-C4' energy: -37.188 flat angles C4'-P-C4' energy: -29.040 flat angles P-C4'-P energy: -21.494 tors. eta vs tors. theta energy: -52.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -615.856526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.856526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.856526 (E_RNA) where: Base-Base interactions energy: -420.408 where: short stacking energy: -166.599 Base-Backbone interact. energy: -1.066 local terms energy: -194.382016 where: bonds (distance) C4'-P energy: -38.484 bonds (distance) P-C4' energy: -37.913 flat angles C4'-P-C4' energy: -37.947 flat angles P-C4'-P energy: -24.877 tors. eta vs tors. theta energy: -55.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -556.166957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.166957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.166957 (E_RNA) where: Base-Base interactions energy: -389.436 where: short stacking energy: -153.815 Base-Backbone interact. energy: 5.800 local terms energy: -172.531327 where: bonds (distance) C4'-P energy: -40.269 bonds (distance) P-C4' energy: -32.049 flat angles C4'-P-C4' energy: -38.125 flat angles P-C4'-P energy: -22.773 tors. eta vs tors. theta energy: -39.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -461.646796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.646796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.646796 (E_RNA) where: Base-Base interactions energy: -305.532 where: short stacking energy: -136.761 Base-Backbone interact. energy: 0.263 local terms energy: -156.377055 where: bonds (distance) C4'-P energy: -29.078 bonds (distance) P-C4' energy: -28.879 flat angles C4'-P-C4' energy: -39.666 flat angles P-C4'-P energy: -28.945 tors. eta vs tors. theta energy: -29.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -424.230510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.230510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.230510 (E_RNA) where: Base-Base interactions energy: -283.376 where: short stacking energy: -113.603 Base-Backbone interact. energy: -0.555 local terms energy: -140.299582 where: bonds (distance) C4'-P energy: -24.082 bonds (distance) P-C4' energy: -30.807 flat angles C4'-P-C4' energy: -34.440 flat angles P-C4'-P energy: -19.642 tors. eta vs tors. theta energy: -31.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -346.376497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.376497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.376497 (E_RNA) where: Base-Base interactions energy: -197.969 where: short stacking energy: -92.359 Base-Backbone interact. energy: -0.695 local terms energy: -147.712585 where: bonds (distance) C4'-P energy: -39.093 bonds (distance) P-C4' energy: -34.976 flat angles C4'-P-C4' energy: -29.576 flat angles P-C4'-P energy: -19.487 tors. eta vs tors. theta energy: -24.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -264.895392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.895392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.895392 (E_RNA) where: Base-Base interactions energy: -157.784 where: short stacking energy: -83.145 Base-Backbone interact. energy: 3.840 local terms energy: -110.951697 where: bonds (distance) C4'-P energy: -28.316 bonds (distance) P-C4' energy: -20.532 flat angles C4'-P-C4' energy: -29.454 flat angles P-C4'-P energy: -23.895 tors. eta vs tors. theta energy: -8.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -281.287925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.287925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.287925 (E_RNA) where: Base-Base interactions energy: -170.254 where: short stacking energy: -75.149 Base-Backbone interact. energy: -0.730 local terms energy: -110.304067 where: bonds (distance) C4'-P energy: -34.139 bonds (distance) P-C4' energy: -33.232 flat angles C4'-P-C4' energy: -20.642 flat angles P-C4'-P energy: -12.843 tors. eta vs tors. theta energy: -9.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -631.508919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.508919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.508919 (E_RNA) where: Base-Base interactions energy: -446.864 where: short stacking energy: -171.380 Base-Backbone interact. energy: -0.228 local terms energy: -184.416768 where: bonds (distance) C4'-P energy: -25.435 bonds (distance) P-C4' energy: -40.120 flat angles C4'-P-C4' energy: -38.919 flat angles P-C4'-P energy: -30.184 tors. eta vs tors. theta energy: -49.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -585.881843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.881843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.881843 (E_RNA) where: Base-Base interactions energy: -395.163 where: short stacking energy: -170.733 Base-Backbone interact. energy: -0.251 local terms energy: -190.467764 where: bonds (distance) C4'-P energy: -39.566 bonds (distance) P-C4' energy: -34.978 flat angles C4'-P-C4' energy: -37.331 flat angles P-C4'-P energy: -29.213 tors. eta vs tors. theta energy: -49.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -624.973222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.973222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.973222 (E_RNA) where: Base-Base interactions energy: -433.291 where: short stacking energy: -181.422 Base-Backbone interact. energy: -1.119 local terms energy: -190.563740 where: bonds (distance) C4'-P energy: -34.645 bonds (distance) P-C4' energy: -39.430 flat angles C4'-P-C4' energy: -36.779 flat angles P-C4'-P energy: -28.214 tors. eta vs tors. theta energy: -51.495 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: 1 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -558.156100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.156100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.156100 (E_RNA) where: Base-Base interactions energy: -377.220 where: short stacking energy: -160.020 Base-Backbone interact. energy: -1.177 local terms energy: -179.759192 where: bonds (distance) C4'-P energy: -38.145 bonds (distance) P-C4' energy: -32.018 flat angles C4'-P-C4' energy: -37.574 flat angles P-C4'-P energy: -23.125 tors. eta vs tors. theta energy: -48.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -551.342867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.342867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.342867 (E_RNA) where: Base-Base interactions energy: -380.703 where: short stacking energy: -154.219 Base-Backbone interact. energy: -2.459 local terms energy: -168.181133 where: bonds (distance) C4'-P energy: -32.155 bonds (distance) P-C4' energy: -37.235 flat angles C4'-P-C4' energy: -37.954 flat angles P-C4'-P energy: -22.672 tors. eta vs tors. theta energy: -38.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -435.866871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.866871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.866871 (E_RNA) where: Base-Base interactions energy: -284.304 where: short stacking energy: -127.815 Base-Backbone interact. energy: -0.796 local terms energy: -150.766564 where: bonds (distance) C4'-P energy: -33.242 bonds (distance) P-C4' energy: -35.615 flat angles C4'-P-C4' energy: -34.925 flat angles P-C4'-P energy: -16.138 tors. eta vs tors. theta energy: -30.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -471.004067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.004067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.004067 (E_RNA) where: Base-Base interactions energy: -310.282 where: short stacking energy: -141.449 Base-Backbone interact. energy: -0.625 local terms energy: -160.097441 where: bonds (distance) C4'-P energy: -35.985 bonds (distance) P-C4' energy: -33.346 flat angles C4'-P-C4' energy: -30.617 flat angles P-C4'-P energy: -22.392 tors. eta vs tors. theta energy: -37.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -342.344243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.344243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.344243 (E_RNA) where: Base-Base interactions energy: -205.799 where: short stacking energy: -91.801 Base-Backbone interact. energy: -0.710 local terms energy: -135.835077 where: bonds (distance) C4'-P energy: -34.354 bonds (distance) P-C4' energy: -40.942 flat angles C4'-P-C4' energy: -37.025 flat angles P-C4'-P energy: -14.426 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: 9, replica: 8 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -292.513676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.513676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.513676 (E_RNA) where: Base-Base interactions energy: -157.744 where: short stacking energy: -71.682 Base-Backbone interact. energy: -0.881 local terms energy: -133.888936 where: bonds (distance) C4'-P energy: -33.317 bonds (distance) P-C4' energy: -33.629 flat angles C4'-P-C4' energy: -28.081 flat angles P-C4'-P energy: -26.241 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: 10, replica: 7 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -259.098433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.098433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.098433 (E_RNA) where: Base-Base interactions energy: -157.657 where: short stacking energy: -88.989 Base-Backbone interact. energy: -0.363 local terms energy: -101.078783 where: bonds (distance) C4'-P energy: -29.353 bonds (distance) P-C4' energy: -17.094 flat angles C4'-P-C4' energy: -21.963 flat angles P-C4'-P energy: -21.208 tors. eta vs tors. theta energy: -11.461 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: 3 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -642.345665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.345665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.345665 (E_RNA) where: Base-Base interactions energy: -436.909 where: short stacking energy: -187.520 Base-Backbone interact. energy: -0.113 local terms energy: -205.323794 where: bonds (distance) C4'-P energy: -40.031 bonds (distance) P-C4' energy: -40.776 flat angles C4'-P-C4' energy: -40.938 flat angles P-C4'-P energy: -33.185 tors. eta vs tors. theta energy: -50.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -619.101614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.101614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.101614 (E_RNA) where: Base-Base interactions energy: -427.146 where: short stacking energy: -171.006 Base-Backbone interact. energy: 0.886 local terms energy: -192.841579 where: bonds (distance) C4'-P energy: -39.227 bonds (distance) P-C4' energy: -34.696 flat angles C4'-P-C4' energy: -41.159 flat angles P-C4'-P energy: -26.758 tors. eta vs tors. theta energy: -51.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -596.184164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.184164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.184164 (E_RNA) where: Base-Base interactions energy: -408.043 where: short stacking energy: -175.517 Base-Backbone interact. energy: 1.266 local terms energy: -189.407509 where: bonds (distance) C4'-P energy: -36.558 bonds (distance) P-C4' energy: -37.260 flat angles C4'-P-C4' energy: -41.093 flat angles P-C4'-P energy: -27.043 tors. eta vs tors. theta energy: -47.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -551.058314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.058314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.058314 (E_RNA) where: Base-Base interactions energy: -385.565 where: short stacking energy: -156.762 Base-Backbone interact. energy: -0.338 local terms energy: -165.156069 where: bonds (distance) C4'-P energy: -33.817 bonds (distance) P-C4' energy: -32.643 flat angles C4'-P-C4' energy: -37.822 flat angles P-C4'-P energy: -21.432 tors. eta vs tors. theta energy: -39.442 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: 1 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -548.441699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.441699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.441699 (E_RNA) where: Base-Base interactions energy: -382.253 where: short stacking energy: -148.394 Base-Backbone interact. energy: 0.650 local terms energy: -166.838854 where: bonds (distance) C4'-P energy: -26.512 bonds (distance) P-C4' energy: -31.087 flat angles C4'-P-C4' energy: -39.571 flat angles P-C4'-P energy: -27.520 tors. eta vs tors. theta energy: -42.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -442.798753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.798753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.798753 (E_RNA) where: Base-Base interactions energy: -290.693 where: short stacking energy: -139.425 Base-Backbone interact. energy: -0.292 local terms energy: -151.813845 where: bonds (distance) C4'-P energy: -29.796 bonds (distance) P-C4' energy: -29.589 flat angles C4'-P-C4' energy: -36.883 flat angles P-C4'-P energy: -26.834 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: 7, replica: 2 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -487.280430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.280430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.280430 (E_RNA) where: Base-Base interactions energy: -332.122 where: short stacking energy: -142.844 Base-Backbone interact. energy: 0.507 local terms energy: -155.665412 where: bonds (distance) C4'-P energy: -29.276 bonds (distance) P-C4' energy: -43.029 flat angles C4'-P-C4' energy: -26.964 flat angles P-C4'-P energy: -20.836 tors. eta vs tors. theta energy: -35.561 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: 8, replica: 8 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -268.598881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.598881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.598881 (E_RNA) where: Base-Base interactions energy: -140.481 where: short stacking energy: -82.587 Base-Backbone interact. energy: -0.408 local terms energy: -127.710120 where: bonds (distance) C4'-P energy: -30.517 bonds (distance) P-C4' energy: -34.211 flat angles C4'-P-C4' energy: -36.601 flat angles P-C4'-P energy: -20.523 tors. eta vs tors. theta energy: -5.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -283.458107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.458107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.458107 (E_RNA) where: Base-Base interactions energy: -163.939 where: short stacking energy: -80.015 Base-Backbone interact. energy: 0.383 local terms energy: -119.902311 where: bonds (distance) C4'-P energy: -35.176 bonds (distance) P-C4' energy: -32.898 flat angles C4'-P-C4' energy: -30.570 flat angles P-C4'-P energy: -15.547 tors. eta vs tors. theta energy: -5.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -267.208177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.208177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.208177 (E_RNA) where: Base-Base interactions energy: -142.859 where: short stacking energy: -80.559 Base-Backbone interact. energy: -0.682 local terms energy: -123.667095 where: bonds (distance) C4'-P energy: -26.571 bonds (distance) P-C4' energy: -32.164 flat angles C4'-P-C4' energy: -27.672 flat angles P-C4'-P energy: -22.462 tors. eta vs tors. theta energy: -14.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -647.486608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.486608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.486608 (E_RNA) where: Base-Base interactions energy: -434.338 where: short stacking energy: -180.803 Base-Backbone interact. energy: -0.852 local terms energy: -212.296377 where: bonds (distance) C4'-P energy: -38.894 bonds (distance) P-C4' energy: -40.875 flat angles C4'-P-C4' energy: -42.948 flat angles P-C4'-P energy: -31.572 tors. eta vs tors. theta energy: -58.008 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: 10 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -620.847345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.847345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.847345 (E_RNA) where: Base-Base interactions energy: -430.993 where: short stacking energy: -174.430 Base-Backbone interact. energy: -1.027 local terms energy: -188.827371 where: bonds (distance) C4'-P energy: -35.544 bonds (distance) P-C4' energy: -36.049 flat angles C4'-P-C4' energy: -38.166 flat angles P-C4'-P energy: -28.020 tors. eta vs tors. theta energy: -51.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -580.248738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.248738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.248738 (E_RNA) where: Base-Base interactions energy: -392.157 where: short stacking energy: -172.993 Base-Backbone interact. energy: -1.064 local terms energy: -187.027531 where: bonds (distance) C4'-P energy: -35.791 bonds (distance) P-C4' energy: -32.549 flat angles C4'-P-C4' energy: -36.614 flat angles P-C4'-P energy: -30.754 tors. eta vs tors. theta energy: -51.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -562.161485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.161485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.161485 (E_RNA) where: Base-Base interactions energy: -376.986 where: short stacking energy: -163.882 Base-Backbone interact. energy: -0.965 local terms energy: -184.210949 where: bonds (distance) C4'-P energy: -41.634 bonds (distance) P-C4' energy: -33.538 flat angles C4'-P-C4' energy: -39.884 flat angles P-C4'-P energy: -32.375 tors. eta vs tors. theta energy: -36.780 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: 1 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -550.767450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.767450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.767450 (E_RNA) where: Base-Base interactions energy: -386.716 where: short stacking energy: -160.341 Base-Backbone interact. energy: -0.934 local terms energy: -163.117981 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -35.368 flat angles C4'-P-C4' energy: -35.884 flat angles P-C4'-P energy: -22.167 tors. eta vs tors. theta energy: -44.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -437.068831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.068831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.068831 (E_RNA) where: Base-Base interactions energy: -287.545 where: short stacking energy: -122.816 Base-Backbone interact. energy: -1.313 local terms energy: -148.211017 where: bonds (distance) C4'-P energy: -33.408 bonds (distance) P-C4' energy: -30.881 flat angles C4'-P-C4' energy: -29.096 flat angles P-C4'-P energy: -24.032 tors. eta vs tors. theta energy: -30.793 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: 2 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -487.556125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.556125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.556125 (E_RNA) where: Base-Base interactions energy: -322.982 where: short stacking energy: -138.800 Base-Backbone interact. energy: -0.158 local terms energy: -164.416474 where: bonds (distance) C4'-P energy: -34.599 bonds (distance) P-C4' energy: -35.828 flat angles C4'-P-C4' energy: -34.090 flat angles P-C4'-P energy: -20.830 tors. eta vs tors. theta energy: -39.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -276.809156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.809156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.809156 (E_RNA) where: Base-Base interactions energy: -150.066 where: short stacking energy: -76.444 Base-Backbone interact. energy: -0.788 local terms energy: -125.954720 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -33.123 flat angles C4'-P-C4' energy: -37.696 flat angles P-C4'-P energy: -18.892 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: 7 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -277.430038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.430038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.430038 (E_RNA) where: Base-Base interactions energy: -147.789 where: short stacking energy: -85.536 Base-Backbone interact. energy: 2.781 local terms energy: -132.422590 where: bonds (distance) C4'-P energy: -33.252 bonds (distance) P-C4' energy: -38.886 flat angles C4'-P-C4' energy: -31.843 flat angles P-C4'-P energy: -17.987 tors. eta vs tors. theta energy: -10.454 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: 5 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -226.440679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.440679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.440679 (E_RNA) where: Base-Base interactions energy: -122.052 where: short stacking energy: -58.237 Base-Backbone interact. energy: -0.108 local terms energy: -104.280558 where: bonds (distance) C4'-P energy: -30.828 bonds (distance) P-C4' energy: -30.328 flat angles C4'-P-C4' energy: -22.573 flat angles P-C4'-P energy: -12.854 tors. eta vs tors. theta energy: -7.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -643.724491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.724491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.724491 (E_RNA) where: Base-Base interactions energy: -440.241 where: short stacking energy: -180.560 Base-Backbone interact. energy: 2.146 local terms energy: -205.629345 where: bonds (distance) C4'-P energy: -39.947 bonds (distance) P-C4' energy: -41.437 flat angles C4'-P-C4' energy: -38.770 flat angles P-C4'-P energy: -29.353 tors. eta vs tors. theta energy: -56.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -633.415717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.415717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.415717 (E_RNA) where: Base-Base interactions energy: -439.332 where: short stacking energy: -180.539 Base-Backbone interact. energy: -0.016 local terms energy: -194.067969 where: bonds (distance) C4'-P energy: -32.788 bonds (distance) P-C4' energy: -39.429 flat angles C4'-P-C4' energy: -40.037 flat angles P-C4'-P energy: -28.975 tors. eta vs tors. theta energy: -52.839 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: 6 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -575.233479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.233479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.233479 (E_RNA) where: Base-Base interactions energy: -385.603 where: short stacking energy: -169.691 Base-Backbone interact. energy: -0.297 local terms energy: -189.333815 where: bonds (distance) C4'-P energy: -36.189 bonds (distance) P-C4' energy: -39.101 flat angles C4'-P-C4' energy: -37.553 flat angles P-C4'-P energy: -25.073 tors. eta vs tors. theta energy: -51.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -561.964211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.964211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.964211 (E_RNA) where: Base-Base interactions energy: -383.499 where: short stacking energy: -156.880 Base-Backbone interact. energy: -0.965 local terms energy: -177.500625 where: bonds (distance) C4'-P energy: -30.641 bonds (distance) P-C4' energy: -32.767 flat angles C4'-P-C4' energy: -40.055 flat angles P-C4'-P energy: -27.567 tors. eta vs tors. theta energy: -46.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -518.821665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.821665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.821665 (E_RNA) where: Base-Base interactions energy: -360.550 where: short stacking energy: -150.790 Base-Backbone interact. energy: -1.297 local terms energy: -156.975035 where: bonds (distance) C4'-P energy: -33.599 bonds (distance) P-C4' energy: -34.054 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -22.098 tors. eta vs tors. theta energy: -35.548 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: 2 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -445.922022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.922022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.922022 (E_RNA) where: Base-Base interactions energy: -277.696 where: short stacking energy: -126.664 Base-Backbone interact. energy: -1.742 local terms energy: -166.484504 where: bonds (distance) C4'-P energy: -32.470 bonds (distance) P-C4' energy: -40.474 flat angles C4'-P-C4' energy: -35.800 flat angles P-C4'-P energy: -20.664 tors. eta vs tors. theta energy: -37.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -457.981783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.981783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.981783 (E_RNA) where: Base-Base interactions energy: -305.855 where: short stacking energy: -138.639 Base-Backbone interact. energy: -0.599 local terms energy: -151.528586 where: bonds (distance) C4'-P energy: -21.440 bonds (distance) P-C4' energy: -35.104 flat angles C4'-P-C4' energy: -35.868 flat angles P-C4'-P energy: -20.825 tors. eta vs tors. theta energy: -38.291 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: 8, replica: 7 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -330.517508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.517508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.517508 (E_RNA) where: Base-Base interactions energy: -205.518 where: short stacking energy: -102.018 Base-Backbone interact. energy: -0.238 local terms energy: -124.761346 where: bonds (distance) C4'-P energy: -29.644 bonds (distance) P-C4' energy: -34.377 flat angles C4'-P-C4' energy: -22.177 flat angles P-C4'-P energy: -19.040 tors. eta vs tors. theta energy: -19.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -244.284497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.284497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.284497 (E_RNA) where: Base-Base interactions energy: -123.921 where: short stacking energy: -80.219 Base-Backbone interact. energy: -0.556 local terms energy: -119.807565 where: bonds (distance) C4'-P energy: -35.407 bonds (distance) P-C4' energy: -34.290 flat angles C4'-P-C4' energy: -24.822 flat angles P-C4'-P energy: -16.674 tors. eta vs tors. theta energy: -8.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -254.314577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.314577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.314577 (E_RNA) where: Base-Base interactions energy: -142.240 where: short stacking energy: -69.331 Base-Backbone interact. energy: 0.106 local terms energy: -112.180977 where: bonds (distance) C4'-P energy: -36.542 bonds (distance) P-C4' energy: -24.187 flat angles C4'-P-C4' energy: -32.546 flat angles P-C4'-P energy: -15.247 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: 1, replica: 10 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -641.854755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.854755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.854755 (E_RNA) where: Base-Base interactions energy: -439.385 where: short stacking energy: -185.620 Base-Backbone interact. energy: 0.157 local terms energy: -202.626774 where: bonds (distance) C4'-P energy: -39.642 bonds (distance) P-C4' energy: -35.336 flat angles C4'-P-C4' energy: -39.083 flat angles P-C4'-P energy: -32.744 tors. eta vs tors. theta energy: -55.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -629.920707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.920707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.920707 (E_RNA) where: Base-Base interactions energy: -424.277 where: short stacking energy: -171.725 Base-Backbone interact. energy: -1.659 local terms energy: -203.985368 where: bonds (distance) C4'-P energy: -41.174 bonds (distance) P-C4' energy: -43.838 flat angles C4'-P-C4' energy: -40.485 flat angles P-C4'-P energy: -25.849 tors. eta vs tors. theta energy: -52.639 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: 114 Temperature: 1.000000 Total energy: -572.571467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.571467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.571467 (E_RNA) where: Base-Base interactions energy: -387.732 where: short stacking energy: -167.886 Base-Backbone interact. energy: 0.760 local terms energy: -185.599173 where: bonds (distance) C4'-P energy: -36.045 bonds (distance) P-C4' energy: -31.889 flat angles C4'-P-C4' energy: -43.601 flat angles P-C4'-P energy: -25.997 tors. eta vs tors. theta energy: -48.067 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: 4 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -573.945722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.945722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.945722 (E_RNA) where: Base-Base interactions energy: -393.919 where: short stacking energy: -161.674 Base-Backbone interact. energy: -0.060 local terms energy: -179.966482 where: bonds (distance) C4'-P energy: -35.420 bonds (distance) P-C4' energy: -32.442 flat angles C4'-P-C4' energy: -37.853 flat angles P-C4'-P energy: -25.977 tors. eta vs tors. theta energy: -48.275 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: 5, replica: 1 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -557.501122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.501122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.501122 (E_RNA) where: Base-Base interactions energy: -381.601 where: short stacking energy: -147.216 Base-Backbone interact. energy: -1.422 local terms energy: -174.477348 where: bonds (distance) C4'-P energy: -37.782 bonds (distance) P-C4' energy: -45.447 flat angles C4'-P-C4' energy: -33.492 flat angles P-C4'-P energy: -23.289 tors. eta vs tors. theta energy: -34.468 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: 2 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -465.037637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.037637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.037637 (E_RNA) where: Base-Base interactions energy: -306.223 where: short stacking energy: -126.944 Base-Backbone interact. energy: -0.113 local terms energy: -158.702016 where: bonds (distance) C4'-P energy: -32.077 bonds (distance) P-C4' energy: -35.194 flat angles C4'-P-C4' energy: -32.715 flat angles P-C4'-P energy: -24.914 tors. eta vs tors. theta energy: -33.801 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: 7, replica: 9 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -484.213626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.213626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.213626 (E_RNA) where: Base-Base interactions energy: -311.005 where: short stacking energy: -126.027 Base-Backbone interact. energy: -0.930 local terms energy: -172.278987 where: bonds (distance) C4'-P energy: -34.539 bonds (distance) P-C4' energy: -42.463 flat angles C4'-P-C4' energy: -33.005 flat angles P-C4'-P energy: -26.343 tors. eta vs tors. theta energy: -35.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -359.437490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.437490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.437490 (E_RNA) where: Base-Base interactions energy: -212.890 where: short stacking energy: -103.004 Base-Backbone interact. energy: -0.168 local terms energy: -146.379543 where: bonds (distance) C4'-P energy: -31.723 bonds (distance) P-C4' energy: -39.731 flat angles C4'-P-C4' energy: -29.659 flat angles P-C4'-P energy: -23.425 tors. eta vs tors. theta energy: -21.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -307.145680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.145680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.145680 (E_RNA) where: Base-Base interactions energy: -184.062 where: short stacking energy: -96.634 Base-Backbone interact. energy: -0.230 local terms energy: -122.853742 where: bonds (distance) C4'-P energy: -33.518 bonds (distance) P-C4' energy: -30.069 flat angles C4'-P-C4' energy: -35.713 flat angles P-C4'-P energy: -15.623 tors. eta vs tors. theta energy: -7.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -234.673923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.673923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.673923 (E_RNA) where: Base-Base interactions energy: -118.554 where: short stacking energy: -64.843 Base-Backbone interact. energy: -0.722 local terms energy: -115.397412 where: bonds (distance) C4'-P energy: -30.471 bonds (distance) P-C4' energy: -37.393 flat angles C4'-P-C4' energy: -23.094 flat angles P-C4'-P energy: -17.846 tors. eta vs tors. theta energy: -6.593 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: 10 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -637.966127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.966127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.966127 (E_RNA) where: Base-Base interactions energy: -430.034 where: short stacking energy: -185.052 Base-Backbone interact. energy: -0.278 local terms energy: -207.653681 where: bonds (distance) C4'-P energy: -37.666 bonds (distance) P-C4' energy: -41.829 flat angles C4'-P-C4' energy: -40.004 flat angles P-C4'-P energy: -29.193 tors. eta vs tors. theta energy: -58.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -630.704266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.704266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.704266 (E_RNA) where: Base-Base interactions energy: -435.505 where: short stacking energy: -186.492 Base-Backbone interact. energy: -0.654 local terms energy: -194.545134 where: bonds (distance) C4'-P energy: -39.250 bonds (distance) P-C4' energy: -42.231 flat angles C4'-P-C4' energy: -37.511 flat angles P-C4'-P energy: -27.347 tors. eta vs tors. theta energy: -48.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -573.573016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.573016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.573016 (E_RNA) where: Base-Base interactions energy: -385.804 where: short stacking energy: -167.633 Base-Backbone interact. energy: -1.122 local terms energy: -186.647179 where: bonds (distance) C4'-P energy: -38.591 bonds (distance) P-C4' energy: -39.597 flat angles C4'-P-C4' energy: -41.019 flat angles P-C4'-P energy: -22.985 tors. eta vs tors. theta energy: -44.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -556.401318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.401318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.401318 (E_RNA) where: Base-Base interactions energy: -382.067 where: short stacking energy: -158.241 Base-Backbone interact. energy: -1.424 local terms energy: -172.910417 where: bonds (distance) C4'-P energy: -37.434 bonds (distance) P-C4' energy: -34.546 flat angles C4'-P-C4' energy: -34.071 flat angles P-C4'-P energy: -25.957 tors. eta vs tors. theta energy: -40.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -565.477745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.477745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.477745 (E_RNA) where: Base-Base interactions energy: -387.927 where: short stacking energy: -159.185 Base-Backbone interact. energy: -1.165 local terms energy: -176.386201 where: bonds (distance) C4'-P energy: -37.827 bonds (distance) P-C4' energy: -29.365 flat angles C4'-P-C4' energy: -35.902 flat angles P-C4'-P energy: -26.370 tors. eta vs tors. theta energy: -46.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -441.171797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.171797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.171797 (E_RNA) where: Base-Base interactions energy: -305.947 where: short stacking energy: -124.217 Base-Backbone interact. energy: -0.010 local terms energy: -135.214995 where: bonds (distance) C4'-P energy: -27.760 bonds (distance) P-C4' energy: -32.579 flat angles C4'-P-C4' energy: -33.817 flat angles P-C4'-P energy: -17.158 tors. eta vs tors. theta energy: -23.900 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: 2 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -448.781064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.781064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.781064 (E_RNA) where: Base-Base interactions energy: -311.320 where: short stacking energy: -144.989 Base-Backbone interact. energy: -0.745 local terms energy: -136.715533 where: bonds (distance) C4'-P energy: -32.096 bonds (distance) P-C4' energy: -30.551 flat angles C4'-P-C4' energy: -30.190 flat angles P-C4'-P energy: -17.854 tors. eta vs tors. theta energy: -26.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -340.704694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.704694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.704694 (E_RNA) where: Base-Base interactions energy: -191.923 where: short stacking energy: -91.178 Base-Backbone interact. energy: -1.603 local terms energy: -147.178746 where: bonds (distance) C4'-P energy: -35.520 bonds (distance) P-C4' energy: -33.498 flat angles C4'-P-C4' energy: -37.879 flat angles P-C4'-P energy: -22.087 tors. eta vs tors. theta energy: -18.195 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: 5 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -277.358676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.358676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.358676 (E_RNA) where: Base-Base interactions energy: -163.191 where: short stacking energy: -91.915 Base-Backbone interact. energy: -1.217 local terms energy: -112.950628 where: bonds (distance) C4'-P energy: -25.933 bonds (distance) P-C4' energy: -36.517 flat angles C4'-P-C4' energy: -26.965 flat angles P-C4'-P energy: -15.052 tors. eta vs tors. theta energy: -8.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -207.876731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.876731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.876731 (E_RNA) where: Base-Base interactions energy: -97.368 where: short stacking energy: -61.849 Base-Backbone interact. energy: -1.825 local terms energy: -108.683717 where: bonds (distance) C4'-P energy: -24.391 bonds (distance) P-C4' energy: -33.040 flat angles C4'-P-C4' energy: -33.009 flat angles P-C4'-P energy: -9.413 tors. eta vs tors. theta energy: -8.830 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: 3 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -651.499138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.499138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.499138 (E_RNA) where: Base-Base interactions energy: -455.386 where: short stacking energy: -174.936 Base-Backbone interact. energy: -0.784 local terms energy: -195.329335 where: bonds (distance) C4'-P energy: -39.291 bonds (distance) P-C4' energy: -38.802 flat angles C4'-P-C4' energy: -41.642 flat angles P-C4'-P energy: -23.241 tors. eta vs tors. theta energy: -52.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -631.791928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.791928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.791928 (E_RNA) where: Base-Base interactions energy: -430.228 where: short stacking energy: -177.695 Base-Backbone interact. energy: -1.943 local terms energy: -199.621211 where: bonds (distance) C4'-P energy: -40.519 bonds (distance) P-C4' energy: -39.751 flat angles C4'-P-C4' energy: -41.115 flat angles P-C4'-P energy: -23.625 tors. eta vs tors. theta energy: -54.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -563.837380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.837380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.837380 (E_RNA) where: Base-Base interactions energy: -385.165 where: short stacking energy: -163.511 Base-Backbone interact. energy: -0.828 local terms energy: -177.844447 where: bonds (distance) C4'-P energy: -30.852 bonds (distance) P-C4' energy: -36.824 flat angles C4'-P-C4' energy: -38.988 flat angles P-C4'-P energy: -23.420 tors. eta vs tors. theta energy: -47.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -545.396740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.396740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.396740 (E_RNA) where: Base-Base interactions energy: -366.716 where: short stacking energy: -153.337 Base-Backbone interact. energy: 1.884 local terms energy: -180.564625 where: bonds (distance) C4'-P energy: -40.298 bonds (distance) P-C4' energy: -34.562 flat angles C4'-P-C4' energy: -45.260 flat angles P-C4'-P energy: -20.613 tors. eta vs tors. theta energy: -39.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -520.008507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.008507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.008507 (E_RNA) where: Base-Base interactions energy: -343.601 where: short stacking energy: -151.581 Base-Backbone interact. energy: -0.487 local terms energy: -175.920591 where: bonds (distance) C4'-P energy: -34.669 bonds (distance) P-C4' energy: -39.083 flat angles C4'-P-C4' energy: -39.694 flat angles P-C4'-P energy: -26.424 tors. eta vs tors. theta energy: -36.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -419.109244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.109244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.109244 (E_RNA) where: Base-Base interactions energy: -270.961 where: short stacking energy: -118.932 Base-Backbone interact. energy: -1.463 local terms energy: -146.684663 where: bonds (distance) C4'-P energy: -30.948 bonds (distance) P-C4' energy: -39.636 flat angles C4'-P-C4' energy: -27.699 flat angles P-C4'-P energy: -23.521 tors. eta vs tors. theta energy: -24.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -453.596823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.596823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.596823 (E_RNA) where: Base-Base interactions energy: -301.723 where: short stacking energy: -137.497 Base-Backbone interact. energy: 0.934 local terms energy: -152.807201 where: bonds (distance) C4'-P energy: -31.605 bonds (distance) P-C4' energy: -35.536 flat angles C4'-P-C4' energy: -28.680 flat angles P-C4'-P energy: -24.501 tors. eta vs tors. theta energy: -32.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -316.962963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.962963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.962963 (E_RNA) where: Base-Base interactions energy: -187.708 where: short stacking energy: -96.774 Base-Backbone interact. energy: -0.599 local terms energy: -128.655495 where: bonds (distance) C4'-P energy: -33.660 bonds (distance) P-C4' energy: -37.744 flat angles C4'-P-C4' energy: -19.588 flat angles P-C4'-P energy: -21.141 tors. eta vs tors. theta energy: -16.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -184.298773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.298773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.298773 (E_RNA) where: Base-Base interactions energy: -76.884 where: short stacking energy: -73.646 Base-Backbone interact. energy: 0.506 local terms energy: -107.920404 where: bonds (distance) C4'-P energy: -30.021 bonds (distance) P-C4' energy: -37.552 flat angles C4'-P-C4' energy: -28.758 flat angles P-C4'-P energy: -10.707 tors. eta vs tors. theta energy: -0.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -235.049888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.049888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.049888 (E_RNA) where: Base-Base interactions energy: -107.582 where: short stacking energy: -53.760 Base-Backbone interact. energy: -0.864 local terms energy: -126.603974 where: bonds (distance) C4'-P energy: -42.157 bonds (distance) P-C4' energy: -33.513 flat angles C4'-P-C4' energy: -26.807 flat angles P-C4'-P energy: -21.200 tors. eta vs tors. theta energy: -2.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -642.136745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.136745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.136745 (E_RNA) where: Base-Base interactions energy: -446.110 where: short stacking energy: -189.469 Base-Backbone interact. energy: -0.499 local terms energy: -195.527748 where: bonds (distance) C4'-P energy: -32.478 bonds (distance) P-C4' energy: -39.626 flat angles C4'-P-C4' energy: -37.519 flat angles P-C4'-P energy: -30.282 tors. eta vs tors. theta energy: -55.622 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: 10 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -631.069120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.069120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.069120 (E_RNA) where: Base-Base interactions energy: -436.749 where: short stacking energy: -179.803 Base-Backbone interact. energy: -0.934 local terms energy: -193.386315 where: bonds (distance) C4'-P energy: -37.615 bonds (distance) P-C4' energy: -36.923 flat angles C4'-P-C4' energy: -42.148 flat angles P-C4'-P energy: -21.270 tors. eta vs tors. theta energy: -55.430 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: 117 Temperature: 1.000000 Total energy: -561.399271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.399271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.399271 (E_RNA) where: Base-Base interactions energy: -383.577 where: short stacking energy: -166.070 Base-Backbone interact. energy: 0.250 local terms energy: -178.072439 where: bonds (distance) C4'-P energy: -30.968 bonds (distance) P-C4' energy: -38.978 flat angles C4'-P-C4' energy: -38.660 flat angles P-C4'-P energy: -23.631 tors. eta vs tors. theta energy: -45.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -556.467039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.467039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.467039 (E_RNA) where: Base-Base interactions energy: -382.377 where: short stacking energy: -148.971 Base-Backbone interact. energy: -0.786 local terms energy: -173.304795 where: bonds (distance) C4'-P energy: -41.000 bonds (distance) P-C4' energy: -34.323 flat angles C4'-P-C4' energy: -35.729 flat angles P-C4'-P energy: -25.960 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: 5, replica: 4 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -538.782312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.782312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.782312 (E_RNA) where: Base-Base interactions energy: -375.551 where: short stacking energy: -153.925 Base-Backbone interact. energy: -1.170 local terms energy: -162.060817 where: bonds (distance) C4'-P energy: -30.958 bonds (distance) P-C4' energy: -35.357 flat angles C4'-P-C4' energy: -34.009 flat angles P-C4'-P energy: -21.237 tors. eta vs tors. theta energy: -40.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -444.482664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.482664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.482664 (E_RNA) where: Base-Base interactions energy: -294.179 where: short stacking energy: -129.031 Base-Backbone interact. energy: -0.891 local terms energy: -149.413073 where: bonds (distance) C4'-P energy: -28.864 bonds (distance) P-C4' energy: -28.068 flat angles C4'-P-C4' energy: -31.824 flat angles P-C4'-P energy: -26.063 tors. eta vs tors. theta energy: -34.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -446.469346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.469346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.469346 (E_RNA) where: Base-Base interactions energy: -306.358 where: short stacking energy: -122.351 Base-Backbone interact. energy: -0.381 local terms energy: -139.730426 where: bonds (distance) C4'-P energy: -28.293 bonds (distance) P-C4' energy: -29.300 flat angles C4'-P-C4' energy: -38.293 flat angles P-C4'-P energy: -25.840 tors. eta vs tors. theta energy: -18.005 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: 7 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -334.894960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.894960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.894960 (E_RNA) where: Base-Base interactions energy: -189.170 where: short stacking energy: -101.146 Base-Backbone interact. energy: -0.461 local terms energy: -145.263112 where: bonds (distance) C4'-P energy: -34.739 bonds (distance) P-C4' energy: -32.297 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -28.527 tors. eta vs tors. theta energy: -16.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -198.955193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.955193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.955193 (E_RNA) where: Base-Base interactions energy: -89.163 where: short stacking energy: -60.352 Base-Backbone interact. energy: 0.906 local terms energy: -110.698045 where: bonds (distance) C4'-P energy: -26.691 bonds (distance) P-C4' energy: -26.584 flat angles C4'-P-C4' energy: -30.879 flat angles P-C4'-P energy: -14.997 tors. eta vs tors. theta energy: -11.548 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: 10, replica: 5 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -246.004161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.004161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.004161 (E_RNA) where: Base-Base interactions energy: -132.694 where: short stacking energy: -75.644 Base-Backbone interact. energy: -1.544 local terms energy: -111.765940 where: bonds (distance) C4'-P energy: -35.945 bonds (distance) P-C4' energy: -38.725 flat angles C4'-P-C4' energy: -20.160 flat angles P-C4'-P energy: -16.969 tors. eta vs tors. theta energy: 0.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -661.099215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.099215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.099215 (E_RNA) where: Base-Base interactions energy: -454.975 where: short stacking energy: -184.631 Base-Backbone interact. energy: -1.030 local terms energy: -205.094871 where: bonds (distance) C4'-P energy: -37.766 bonds (distance) P-C4' energy: -40.956 flat angles C4'-P-C4' energy: -38.659 flat angles P-C4'-P energy: -28.994 tors. eta vs tors. theta energy: -58.720 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: 10 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -640.052146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.052146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.052146 (E_RNA) where: Base-Base interactions energy: -440.963 where: short stacking energy: -180.377 Base-Backbone interact. energy: 0.679 local terms energy: -199.768563 where: bonds (distance) C4'-P energy: -38.894 bonds (distance) P-C4' energy: -40.152 flat angles C4'-P-C4' energy: -41.026 flat angles P-C4'-P energy: -28.708 tors. eta vs tors. theta energy: -50.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -561.663094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.663094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.663094 (E_RNA) where: Base-Base interactions energy: -385.478 where: short stacking energy: -160.219 Base-Backbone interact. energy: -2.330 local terms energy: -173.855563 where: bonds (distance) C4'-P energy: -26.782 bonds (distance) P-C4' energy: -38.058 flat angles C4'-P-C4' energy: -39.648 flat angles P-C4'-P energy: -22.862 tors. eta vs tors. theta energy: -46.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -526.284936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.284936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.284936 (E_RNA) where: Base-Base interactions energy: -348.569 where: short stacking energy: -150.297 Base-Backbone interact. energy: -1.258 local terms energy: -176.458453 where: bonds (distance) C4'-P energy: -31.314 bonds (distance) P-C4' energy: -40.740 flat angles C4'-P-C4' energy: -35.555 flat angles P-C4'-P energy: -28.070 tors. eta vs tors. theta energy: -40.779 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: 5, replica: 4 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -536.890062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.890062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.890062 (E_RNA) where: Base-Base interactions energy: -373.838 where: short stacking energy: -151.980 Base-Backbone interact. energy: -2.143 local terms energy: -160.909253 where: bonds (distance) C4'-P energy: -35.204 bonds (distance) P-C4' energy: -36.726 flat angles C4'-P-C4' energy: -31.630 flat angles P-C4'-P energy: -21.601 tors. eta vs tors. theta energy: -35.749 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: 2 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -475.592154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.592154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.592154 (E_RNA) where: Base-Base interactions energy: -311.680 where: short stacking energy: -143.724 Base-Backbone interact. energy: -0.626 local terms energy: -163.286286 where: bonds (distance) C4'-P energy: -29.607 bonds (distance) P-C4' energy: -37.830 flat angles C4'-P-C4' energy: -35.299 flat angles P-C4'-P energy: -23.546 tors. eta vs tors. theta energy: -37.003 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: 9 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -478.070820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.070820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.070820 (E_RNA) where: Base-Base interactions energy: -300.500 where: short stacking energy: -130.028 Base-Backbone interact. energy: -0.152 local terms energy: -177.418773 where: bonds (distance) C4'-P energy: -33.941 bonds (distance) P-C4' energy: -33.076 flat angles C4'-P-C4' energy: -41.885 flat angles P-C4'-P energy: -31.281 tors. eta vs tors. theta energy: -37.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -332.200860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.200860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.200860 (E_RNA) where: Base-Base interactions energy: -194.942 where: short stacking energy: -92.330 Base-Backbone interact. energy: -0.687 local terms energy: -136.571889 where: bonds (distance) C4'-P energy: -35.572 bonds (distance) P-C4' energy: -38.464 flat angles C4'-P-C4' energy: -35.899 flat angles P-C4'-P energy: -14.611 tors. eta vs tors. theta energy: -12.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -299.331294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.331294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.331294 (E_RNA) where: Base-Base interactions energy: -167.511 where: short stacking energy: -88.668 Base-Backbone interact. energy: -0.447 local terms energy: -131.373057 where: bonds (distance) C4'-P energy: -31.578 bonds (distance) P-C4' energy: -30.289 flat angles C4'-P-C4' energy: -31.313 flat angles P-C4'-P energy: -17.138 tors. eta vs tors. theta energy: -21.054 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: 10, replica: 8 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -200.525984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.525984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.525984 (E_RNA) where: Base-Base interactions energy: -91.354 where: short stacking energy: -61.355 Base-Backbone interact. energy: -2.448 local terms energy: -106.723708 where: bonds (distance) C4'-P energy: -31.208 bonds (distance) P-C4' energy: -35.010 flat angles C4'-P-C4' energy: -25.105 flat angles P-C4'-P energy: -15.125 tors. eta vs tors. theta energy: -0.275 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: 3 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -664.597387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.597387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.597387 (E_RNA) where: Base-Base interactions energy: -463.975 where: short stacking energy: -192.443 Base-Backbone interact. energy: -1.939 local terms energy: -198.682529 where: bonds (distance) C4'-P energy: -30.940 bonds (distance) P-C4' energy: -39.401 flat angles C4'-P-C4' energy: -42.867 flat angles P-C4'-P energy: -27.240 tors. eta vs tors. theta energy: -58.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -628.153474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.153474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.153474 (E_RNA) where: Base-Base interactions energy: -425.993 where: short stacking energy: -167.036 Base-Backbone interact. energy: -0.818 local terms energy: -201.343034 where: bonds (distance) C4'-P energy: -38.978 bonds (distance) P-C4' energy: -41.135 flat angles C4'-P-C4' energy: -42.697 flat angles P-C4'-P energy: -28.534 tors. eta vs tors. theta energy: -49.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -567.495982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.495982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.495982 (E_RNA) where: Base-Base interactions energy: -384.011 where: short stacking energy: -160.747 Base-Backbone interact. energy: -0.603 local terms energy: -182.882202 where: bonds (distance) C4'-P energy: -27.357 bonds (distance) P-C4' energy: -40.044 flat angles C4'-P-C4' energy: -43.985 flat angles P-C4'-P energy: -28.176 tors. eta vs tors. theta energy: -43.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -565.849712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.849712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.849712 (E_RNA) where: Base-Base interactions energy: -391.425 where: short stacking energy: -165.304 Base-Backbone interact. energy: 0.357 local terms energy: -174.781727 where: bonds (distance) C4'-P energy: -31.742 bonds (distance) P-C4' energy: -33.932 flat angles C4'-P-C4' energy: -40.773 flat angles P-C4'-P energy: -23.547 tors. eta vs tors. theta energy: -44.788 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: 5, replica: 6 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -539.460148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.460148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.460148 (E_RNA) where: Base-Base interactions energy: -360.742 where: short stacking energy: -163.424 Base-Backbone interact. energy: 0.050 local terms energy: -178.768194 where: bonds (distance) C4'-P energy: -29.824 bonds (distance) P-C4' energy: -33.535 flat angles C4'-P-C4' energy: -38.938 flat angles P-C4'-P energy: -26.938 tors. eta vs tors. theta energy: -49.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -514.638244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.638244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.638244 (E_RNA) where: Base-Base interactions energy: -337.924 where: short stacking energy: -141.712 Base-Backbone interact. energy: -1.557 local terms energy: -175.156812 where: bonds (distance) C4'-P energy: -31.674 bonds (distance) P-C4' energy: -31.307 flat angles C4'-P-C4' energy: -40.807 flat angles P-C4'-P energy: -27.839 tors. eta vs tors. theta energy: -43.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -461.783438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.783438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.783438 (E_RNA) where: Base-Base interactions energy: -289.291 where: short stacking energy: -135.704 Base-Backbone interact. energy: -0.715 local terms energy: -171.776954 where: bonds (distance) C4'-P energy: -31.402 bonds (distance) P-C4' energy: -42.048 flat angles C4'-P-C4' energy: -35.780 flat angles P-C4'-P energy: -24.909 tors. eta vs tors. theta energy: -37.638 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: 5 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -317.752399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.752399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.752399 (E_RNA) where: Base-Base interactions energy: -189.126 where: short stacking energy: -99.216 Base-Backbone interact. energy: 3.890 local terms energy: -132.516682 where: bonds (distance) C4'-P energy: -39.342 bonds (distance) P-C4' energy: -33.653 flat angles C4'-P-C4' energy: -28.923 flat angles P-C4'-P energy: -6.943 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: 9, replica: 7 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -335.631237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.631237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.631237 (E_RNA) where: Base-Base interactions energy: -193.403 where: short stacking energy: -104.072 Base-Backbone interact. energy: -1.992 local terms energy: -140.236122 where: bonds (distance) C4'-P energy: -26.043 bonds (distance) P-C4' energy: -36.308 flat angles C4'-P-C4' energy: -36.841 flat angles P-C4'-P energy: -22.359 tors. eta vs tors. theta energy: -18.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -164.588918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.588918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.588918 (E_RNA) where: Base-Base interactions energy: -65.788 where: short stacking energy: -44.558 Base-Backbone interact. energy: 1.013 local terms energy: -99.813936 where: bonds (distance) C4'-P energy: -23.457 bonds (distance) P-C4' energy: -38.181 flat angles C4'-P-C4' energy: -27.462 flat angles P-C4'-P energy: -20.196 tors. eta vs tors. theta energy: 9.482 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: 3 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -659.310585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.310585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.310585 (E_RNA) where: Base-Base interactions energy: -457.450 where: short stacking energy: -195.315 Base-Backbone interact. energy: 0.573 local terms energy: -202.433632 where: bonds (distance) C4'-P energy: -39.911 bonds (distance) P-C4' energy: -37.829 flat angles C4'-P-C4' energy: -38.478 flat angles P-C4'-P energy: -28.539 tors. eta vs tors. theta energy: -57.676 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: 10 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -630.961483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.961483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.961483 (E_RNA) where: Base-Base interactions energy: -429.241 where: short stacking energy: -172.477 Base-Backbone interact. energy: -0.968 local terms energy: -200.752273 where: bonds (distance) C4'-P energy: -38.790 bonds (distance) P-C4' energy: -41.849 flat angles C4'-P-C4' energy: -43.097 flat angles P-C4'-P energy: -25.271 tors. eta vs tors. theta energy: -51.745 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: 120 Temperature: 1.000000 Total energy: -587.469754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.469754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.469754 (E_RNA) where: Base-Base interactions energy: -396.386 where: short stacking energy: -155.969 Base-Backbone interact. energy: 0.681 local terms energy: -191.764821 where: bonds (distance) C4'-P energy: -41.971 bonds (distance) P-C4' energy: -42.747 flat angles C4'-P-C4' energy: -34.696 flat angles P-C4'-P energy: -23.178 tors. eta vs tors. theta energy: -49.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -536.602044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.602044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.602044 (E_RNA) where: Base-Base interactions energy: -360.252 where: short stacking energy: -159.811 Base-Backbone interact. energy: 0.978 local terms energy: -177.327927 where: bonds (distance) C4'-P energy: -28.568 bonds (distance) P-C4' energy: -39.378 flat angles C4'-P-C4' energy: -37.587 flat angles P-C4'-P energy: -22.812 tors. eta vs tors. theta energy: -48.983 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: 6 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -534.650926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.650926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.650926 (E_RNA) where: Base-Base interactions energy: -361.110 where: short stacking energy: -163.169 Base-Backbone interact. energy: -0.177 local terms energy: -173.363988 where: bonds (distance) C4'-P energy: -33.614 bonds (distance) P-C4' energy: -22.451 flat angles C4'-P-C4' energy: -41.001 flat angles P-C4'-P energy: -28.469 tors. eta vs tors. theta energy: -47.829 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: 9 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -516.554173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.554173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.554173 (E_RNA) where: Base-Base interactions energy: -341.195 where: short stacking energy: -145.622 Base-Backbone interact. energy: -2.054 local terms energy: -173.305150 where: bonds (distance) C4'-P energy: -40.537 bonds (distance) P-C4' energy: -35.624 flat angles C4'-P-C4' energy: -28.633 flat angles P-C4'-P energy: -32.564 tors. eta vs tors. theta energy: -35.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -469.516323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.516323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.516323 (E_RNA) where: Base-Base interactions energy: -314.788 where: short stacking energy: -131.198 Base-Backbone interact. energy: -0.587 local terms energy: -154.141005 where: bonds (distance) C4'-P energy: -33.118 bonds (distance) P-C4' energy: -33.377 flat angles C4'-P-C4' energy: -32.794 flat angles P-C4'-P energy: -23.211 tors. eta vs tors. theta energy: -31.642 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: 5 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -342.132216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.132216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.132216 (E_RNA) where: Base-Base interactions energy: -205.440 where: short stacking energy: -100.292 Base-Backbone interact. energy: -0.267 local terms energy: -136.425943 where: bonds (distance) C4'-P energy: -24.544 bonds (distance) P-C4' energy: -39.314 flat angles C4'-P-C4' energy: -31.836 flat angles P-C4'-P energy: -23.765 tors. eta vs tors. theta energy: -16.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -343.558225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.558225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.558225 (E_RNA) where: Base-Base interactions energy: -190.260 where: short stacking energy: -96.434 Base-Backbone interact. energy: -0.784 local terms energy: -152.514537 where: bonds (distance) C4'-P energy: -36.561 bonds (distance) P-C4' energy: -33.075 flat angles C4'-P-C4' energy: -34.606 flat angles P-C4'-P energy: -25.663 tors. eta vs tors. theta energy: -22.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -170.152207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.152207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.152207 (E_RNA) where: Base-Base interactions energy: -66.705 where: short stacking energy: -57.786 Base-Backbone interact. energy: 2.886 local terms energy: -106.332510 where: bonds (distance) C4'-P energy: -33.192 bonds (distance) P-C4' energy: -35.786 flat angles C4'-P-C4' energy: -18.547 flat angles P-C4'-P energy: -14.668 tors. eta vs tors. theta energy: -4.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -650.371437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.371437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.371437 (E_RNA) where: Base-Base interactions energy: -450.227 where: short stacking energy: -179.345 Base-Backbone interact. energy: -1.254 local terms energy: -198.889676 where: bonds (distance) C4'-P energy: -35.782 bonds (distance) P-C4' energy: -37.635 flat angles C4'-P-C4' energy: -44.517 flat angles P-C4'-P energy: -28.235 tors. eta vs tors. theta energy: -52.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -630.575087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.575087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.575087 (E_RNA) where: Base-Base interactions energy: -442.989 where: short stacking energy: -189.242 Base-Backbone interact. energy: 1.070 local terms energy: -188.656154 where: bonds (distance) C4'-P energy: -37.487 bonds (distance) P-C4' energy: -36.738 flat angles C4'-P-C4' energy: -40.748 flat angles P-C4'-P energy: -23.017 tors. eta vs tors. theta energy: -50.666 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: 4 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -591.063028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.063028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.063028 (E_RNA) where: Base-Base interactions energy: -412.282 where: short stacking energy: -158.787 Base-Backbone interact. energy: -0.824 local terms energy: -177.956436 where: bonds (distance) C4'-P energy: -36.024 bonds (distance) P-C4' energy: -38.558 flat angles C4'-P-C4' energy: -40.837 flat angles P-C4'-P energy: -20.481 tors. eta vs tors. theta energy: -42.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -554.504016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.504016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.504016 (E_RNA) where: Base-Base interactions energy: -379.295 where: short stacking energy: -154.499 Base-Backbone interact. energy: -0.648 local terms energy: -174.561119 where: bonds (distance) C4'-P energy: -37.779 bonds (distance) P-C4' energy: -33.578 flat angles C4'-P-C4' energy: -38.999 flat angles P-C4'-P energy: -22.499 tors. eta vs tors. theta energy: -41.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -541.306420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.306420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.306420 (E_RNA) where: Base-Base interactions energy: -358.731 where: short stacking energy: -157.760 Base-Backbone interact. energy: -3.981 local terms energy: -178.594218 where: bonds (distance) C4'-P energy: -34.875 bonds (distance) P-C4' energy: -34.149 flat angles C4'-P-C4' energy: -37.016 flat angles P-C4'-P energy: -28.182 tors. eta vs tors. theta energy: -44.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -465.414349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.414349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.414349 (E_RNA) where: Base-Base interactions energy: -310.673 where: short stacking energy: -138.927 Base-Backbone interact. energy: 0.002 local terms energy: -154.743470 where: bonds (distance) C4'-P energy: -28.331 bonds (distance) P-C4' energy: -36.088 flat angles C4'-P-C4' energy: -33.140 flat angles P-C4'-P energy: -22.908 tors. eta vs tors. theta energy: -34.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -490.105899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.105899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.105899 (E_RNA) where: Base-Base interactions energy: -331.198 where: short stacking energy: -141.709 Base-Backbone interact. energy: -1.085 local terms energy: -157.822570 where: bonds (distance) C4'-P energy: -31.350 bonds (distance) P-C4' energy: -28.061 flat angles C4'-P-C4' energy: -38.536 flat angles P-C4'-P energy: -19.119 tors. eta vs tors. theta energy: -40.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -379.529803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.529803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.529803 (E_RNA) where: Base-Base interactions energy: -240.769 where: short stacking energy: -113.628 Base-Backbone interact. energy: 3.472 local terms energy: -142.232938 where: bonds (distance) C4'-P energy: -33.979 bonds (distance) P-C4' energy: -34.989 flat angles C4'-P-C4' energy: -21.559 flat angles P-C4'-P energy: -24.727 tors. eta vs tors. theta energy: -26.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -305.421033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.421033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.421033 (E_RNA) where: Base-Base interactions energy: -189.776 where: short stacking energy: -93.965 Base-Backbone interact. energy: -0.647 local terms energy: -114.998209 where: bonds (distance) C4'-P energy: -28.606 bonds (distance) P-C4' energy: -25.481 flat angles C4'-P-C4' energy: -29.730 flat angles P-C4'-P energy: -18.034 tors. eta vs tors. theta energy: -13.147 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: 10, replica: 8 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -169.853355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.853355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.853355 (E_RNA) where: Base-Base interactions energy: -49.174 where: short stacking energy: -49.174 Base-Backbone interact. energy: -0.109 local terms energy: -120.570744 where: bonds (distance) C4'-P energy: -33.911 bonds (distance) P-C4' energy: -41.944 flat angles C4'-P-C4' energy: -33.148 flat angles P-C4'-P energy: -9.990 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: 10 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -636.878641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.878641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.878641 (E_RNA) where: Base-Base interactions energy: -437.223 where: short stacking energy: -172.073 Base-Backbone interact. energy: -1.250 local terms energy: -198.406075 where: bonds (distance) C4'-P energy: -36.927 bonds (distance) P-C4' energy: -39.722 flat angles C4'-P-C4' energy: -37.783 flat angles P-C4'-P energy: -27.564 tors. eta vs tors. theta energy: -56.410 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: 3 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -636.388800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.388800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.388800 (E_RNA) where: Base-Base interactions energy: -441.867 where: short stacking energy: -177.832 Base-Backbone interact. energy: 0.999 local terms energy: -195.520891 where: bonds (distance) C4'-P energy: -39.207 bonds (distance) P-C4' energy: -36.842 flat angles C4'-P-C4' energy: -38.880 flat angles P-C4'-P energy: -25.453 tors. eta vs tors. theta energy: -55.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -551.283163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.283163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.283163 (E_RNA) where: Base-Base interactions energy: -363.937 where: short stacking energy: -155.060 Base-Backbone interact. energy: -0.019 local terms energy: -187.327333 where: bonds (distance) C4'-P energy: -41.272 bonds (distance) P-C4' energy: -37.858 flat angles C4'-P-C4' energy: -43.247 flat angles P-C4'-P energy: -22.455 tors. eta vs tors. theta energy: -42.495 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: 4 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -556.637355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.637355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.637355 (E_RNA) where: Base-Base interactions energy: -382.837 where: short stacking energy: -144.634 Base-Backbone interact. energy: -1.457 local terms energy: -172.344118 where: bonds (distance) C4'-P energy: -38.085 bonds (distance) P-C4' energy: -30.649 flat angles C4'-P-C4' energy: -37.380 flat angles P-C4'-P energy: -27.281 tors. eta vs tors. theta energy: -38.949 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: 6 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -542.019027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.019027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.019027 (E_RNA) where: Base-Base interactions energy: -356.046 where: short stacking energy: -157.683 Base-Backbone interact. energy: -1.067 local terms energy: -184.906179 where: bonds (distance) C4'-P energy: -37.536 bonds (distance) P-C4' energy: -33.652 flat angles C4'-P-C4' energy: -39.890 flat angles P-C4'-P energy: -25.992 tors. eta vs tors. theta energy: -47.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -487.880063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.880063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.880063 (E_RNA) where: Base-Base interactions energy: -318.159 where: short stacking energy: -138.268 Base-Backbone interact. energy: -0.700 local terms energy: -169.021269 where: bonds (distance) C4'-P energy: -34.144 bonds (distance) P-C4' energy: -35.948 flat angles C4'-P-C4' energy: -37.191 flat angles P-C4'-P energy: -25.319 tors. eta vs tors. theta energy: -36.419 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: 9 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -445.263149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.263149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.263149 (E_RNA) where: Base-Base interactions energy: -289.285 where: short stacking energy: -140.181 Base-Backbone interact. energy: -0.708 local terms energy: -155.270144 where: bonds (distance) C4'-P energy: -34.358 bonds (distance) P-C4' energy: -35.809 flat angles C4'-P-C4' energy: -33.231 flat angles P-C4'-P energy: -16.776 tors. eta vs tors. theta energy: -35.096 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: 8, replica: 7 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -369.486239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.486239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.486239 (E_RNA) where: Base-Base interactions energy: -232.246 where: short stacking energy: -121.609 Base-Backbone interact. energy: -0.251 local terms energy: -136.988773 where: bonds (distance) C4'-P energy: -28.706 bonds (distance) P-C4' energy: -29.728 flat angles C4'-P-C4' energy: -36.015 flat angles P-C4'-P energy: -15.929 tors. eta vs tors. theta energy: -26.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -279.215749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.215749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.215749 (E_RNA) where: Base-Base interactions energy: -147.355 where: short stacking energy: -70.238 Base-Backbone interact. energy: 0.679 local terms energy: -132.539957 where: bonds (distance) C4'-P energy: -30.082 bonds (distance) P-C4' energy: -40.731 flat angles C4'-P-C4' energy: -23.650 flat angles P-C4'-P energy: -25.890 tors. eta vs tors. theta energy: -12.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -158.895722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.895722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.895722 (E_RNA) where: Base-Base interactions energy: -73.440 where: short stacking energy: -47.945 Base-Backbone interact. energy: 0.850 local terms energy: -86.304942 where: bonds (distance) C4'-P energy: -35.938 bonds (distance) P-C4' energy: -35.613 flat angles C4'-P-C4' energy: -21.546 flat angles P-C4'-P energy: 1.423 tors. eta vs tors. theta energy: 5.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -633.831568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.831568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.831568 (E_RNA) where: Base-Base interactions energy: -428.591 where: short stacking energy: -174.298 Base-Backbone interact. energy: -1.476 local terms energy: -203.765065 where: bonds (distance) C4'-P energy: -32.757 bonds (distance) P-C4' energy: -37.500 flat angles C4'-P-C4' energy: -43.250 flat angles P-C4'-P energy: -35.560 tors. eta vs tors. theta energy: -54.697 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: 2, replica: 3 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -635.769164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.769164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.769164 (E_RNA) where: Base-Base interactions energy: -432.699 where: short stacking energy: -180.189 Base-Backbone interact. energy: -0.531 local terms energy: -202.539070 where: bonds (distance) C4'-P energy: -44.012 bonds (distance) P-C4' energy: -43.505 flat angles C4'-P-C4' energy: -34.241 flat angles P-C4'-P energy: -30.677 tors. eta vs tors. theta energy: -50.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -551.231986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.231986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.231986 (E_RNA) where: Base-Base interactions energy: -370.507 where: short stacking energy: -163.426 Base-Backbone interact. energy: 0.639 local terms energy: -181.363542 where: bonds (distance) C4'-P energy: -37.329 bonds (distance) P-C4' energy: -32.813 flat angles C4'-P-C4' energy: -34.377 flat angles P-C4'-P energy: -28.633 tors. eta vs tors. theta energy: -48.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -549.159122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.159122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.159122 (E_RNA) where: Base-Base interactions energy: -378.827 where: short stacking energy: -165.369 Base-Backbone interact. energy: -0.495 local terms energy: -169.837305 where: bonds (distance) C4'-P energy: -17.874 bonds (distance) P-C4' energy: -38.924 flat angles C4'-P-C4' energy: -41.322 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -48.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -564.419426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.419426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.419426 (E_RNA) where: Base-Base interactions energy: -397.770 where: short stacking energy: -160.408 Base-Backbone interact. energy: -0.953 local terms energy: -165.696605 where: bonds (distance) C4'-P energy: -27.550 bonds (distance) P-C4' energy: -41.505 flat angles C4'-P-C4' energy: -34.343 flat angles P-C4'-P energy: -21.456 tors. eta vs tors. theta energy: -40.843 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: 9 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -481.142583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.142583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.142583 (E_RNA) where: Base-Base interactions energy: -319.540 where: short stacking energy: -151.850 Base-Backbone interact. energy: -0.795 local terms energy: -160.808464 where: bonds (distance) C4'-P energy: -34.231 bonds (distance) P-C4' energy: -30.422 flat angles C4'-P-C4' energy: -36.523 flat angles P-C4'-P energy: -20.025 tors. eta vs tors. theta energy: -39.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -488.726167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.726167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.726167 (E_RNA) where: Base-Base interactions energy: -322.407 where: short stacking energy: -138.251 Base-Backbone interact. energy: -0.655 local terms energy: -165.664005 where: bonds (distance) C4'-P energy: -35.732 bonds (distance) P-C4' energy: -37.034 flat angles C4'-P-C4' energy: -32.932 flat angles P-C4'-P energy: -21.054 tors. eta vs tors. theta energy: -38.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -382.591037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.591037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.591037 (E_RNA) where: Base-Base interactions energy: -227.104 where: short stacking energy: -105.059 Base-Backbone interact. energy: -0.185 local terms energy: -155.301859 where: bonds (distance) C4'-P energy: -30.470 bonds (distance) P-C4' energy: -38.961 flat angles C4'-P-C4' energy: -38.346 flat angles P-C4'-P energy: -20.144 tors. eta vs tors. theta energy: -27.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -294.070633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.070633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.070633 (E_RNA) where: Base-Base interactions energy: -179.695 where: short stacking energy: -95.648 Base-Backbone interact. energy: 1.012 local terms energy: -115.388036 where: bonds (distance) C4'-P energy: -23.832 bonds (distance) P-C4' energy: -28.629 flat angles C4'-P-C4' energy: -29.624 flat angles P-C4'-P energy: -17.096 tors. eta vs tors. theta energy: -16.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -169.444815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.444815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.444815 (E_RNA) where: Base-Base interactions energy: -68.463 where: short stacking energy: -51.838 Base-Backbone interact. energy: -1.046 local terms energy: -99.935798 where: bonds (distance) C4'-P energy: -33.952 bonds (distance) P-C4' energy: -30.222 flat angles C4'-P-C4' energy: -26.215 flat angles P-C4'-P energy: -22.847 tors. eta vs tors. theta energy: 13.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -651.368782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.368782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.368782 (E_RNA) where: Base-Base interactions energy: -452.016 where: short stacking energy: -188.686 Base-Backbone interact. energy: 0.578 local terms energy: -199.931264 where: bonds (distance) C4'-P energy: -38.386 bonds (distance) P-C4' energy: -42.462 flat angles C4'-P-C4' energy: -43.273 flat angles P-C4'-P energy: -24.231 tors. eta vs tors. theta energy: -51.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -640.134427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.134427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.134427 (E_RNA) where: Base-Base interactions energy: -438.948 where: short stacking energy: -179.276 Base-Backbone interact. energy: -1.185 local terms energy: -200.001030 where: bonds (distance) C4'-P energy: -36.365 bonds (distance) P-C4' energy: -36.512 flat angles C4'-P-C4' energy: -40.549 flat angles P-C4'-P energy: -31.364 tors. eta vs tors. theta energy: -55.210 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: 3, replica: 1 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -577.106608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.106608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.106608 (E_RNA) where: Base-Base interactions energy: -386.200 where: short stacking energy: -163.413 Base-Backbone interact. energy: -1.865 local terms energy: -189.041522 where: bonds (distance) C4'-P energy: -31.170 bonds (distance) P-C4' energy: -36.455 flat angles C4'-P-C4' energy: -42.041 flat angles P-C4'-P energy: -27.608 tors. eta vs tors. theta energy: -51.768 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: 6 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -540.808975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.808975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.808975 (E_RNA) where: Base-Base interactions energy: -358.727 where: short stacking energy: -150.357 Base-Backbone interact. energy: -0.935 local terms energy: -181.147268 where: bonds (distance) C4'-P energy: -33.619 bonds (distance) P-C4' energy: -39.481 flat angles C4'-P-C4' energy: -29.805 flat angles P-C4'-P energy: -29.605 tors. eta vs tors. theta energy: -48.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -551.933813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.933813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.933813 (E_RNA) where: Base-Base interactions energy: -391.110 where: short stacking energy: -147.877 Base-Backbone interact. energy: 0.522 local terms energy: -161.345630 where: bonds (distance) C4'-P energy: -31.195 bonds (distance) P-C4' energy: -36.561 flat angles C4'-P-C4' energy: -35.278 flat angles P-C4'-P energy: -23.429 tors. eta vs tors. theta energy: -34.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -449.122309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.122309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.122309 (E_RNA) where: Base-Base interactions energy: -283.264 where: short stacking energy: -123.654 Base-Backbone interact. energy: -1.283 local terms energy: -164.574386 where: bonds (distance) C4'-P energy: -37.183 bonds (distance) P-C4' energy: -38.675 flat angles C4'-P-C4' energy: -41.781 flat angles P-C4'-P energy: -22.677 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: 7, replica: 2 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -457.257453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.257453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.257453 (E_RNA) where: Base-Base interactions energy: -300.361 where: short stacking energy: -127.118 Base-Backbone interact. energy: -0.779 local terms energy: -156.117431 where: bonds (distance) C4'-P energy: -29.008 bonds (distance) P-C4' energy: -28.463 flat angles C4'-P-C4' energy: -39.366 flat angles P-C4'-P energy: -22.188 tors. eta vs tors. theta energy: -37.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -358.118609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.118609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.118609 (E_RNA) where: Base-Base interactions energy: -223.077 where: short stacking energy: -107.842 Base-Backbone interact. energy: -0.227 local terms energy: -134.814033 where: bonds (distance) C4'-P energy: -19.953 bonds (distance) P-C4' energy: -35.351 flat angles C4'-P-C4' energy: -29.179 flat angles P-C4'-P energy: -25.824 tors. eta vs tors. theta energy: -24.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -296.886274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.886274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.886274 (E_RNA) where: Base-Base interactions energy: -175.137 where: short stacking energy: -90.061 Base-Backbone interact. energy: -0.504 local terms energy: -121.245008 where: bonds (distance) C4'-P energy: -30.698 bonds (distance) P-C4' energy: -31.139 flat angles C4'-P-C4' energy: -24.152 flat angles P-C4'-P energy: -23.204 tors. eta vs tors. theta energy: -12.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -167.965900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.965900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.965900 (E_RNA) where: Base-Base interactions energy: -58.891 where: short stacking energy: -41.228 Base-Backbone interact. energy: -1.054 local terms energy: -108.020449 where: bonds (distance) C4'-P energy: -30.546 bonds (distance) P-C4' energy: -42.719 flat angles C4'-P-C4' energy: -30.729 flat angles P-C4'-P energy: -14.698 tors. eta vs tors. theta energy: 10.672 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: 3 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -640.604050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.604050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.604050 (E_RNA) where: Base-Base interactions energy: -446.094 where: short stacking energy: -181.716 Base-Backbone interact. energy: 0.165 local terms energy: -194.674991 where: bonds (distance) C4'-P energy: -30.213 bonds (distance) P-C4' energy: -40.000 flat angles C4'-P-C4' energy: -43.121 flat angles P-C4'-P energy: -31.299 tors. eta vs tors. theta energy: -50.043 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: 10 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -636.888284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.888284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.888284 (E_RNA) where: Base-Base interactions energy: -439.337 where: short stacking energy: -187.538 Base-Backbone interact. energy: 3.495 local terms energy: -201.046124 where: bonds (distance) C4'-P energy: -43.156 bonds (distance) P-C4' energy: -35.932 flat angles C4'-P-C4' energy: -41.461 flat angles P-C4'-P energy: -25.850 tors. eta vs tors. theta energy: -54.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -551.142504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.142504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.142504 (E_RNA) where: Base-Base interactions energy: -372.950 where: short stacking energy: -167.424 Base-Backbone interact. energy: -0.921 local terms energy: -177.270707 where: bonds (distance) C4'-P energy: -30.118 bonds (distance) P-C4' energy: -34.843 flat angles C4'-P-C4' energy: -38.990 flat angles P-C4'-P energy: -27.382 tors. eta vs tors. theta energy: -45.938 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: 4, replica: 6 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -561.220403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.220403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.220403 (E_RNA) where: Base-Base interactions energy: -371.677 where: short stacking energy: -158.695 Base-Backbone interact. energy: -2.084 local terms energy: -187.458597 where: bonds (distance) C4'-P energy: -32.826 bonds (distance) P-C4' energy: -41.217 flat angles C4'-P-C4' energy: -42.112 flat angles P-C4'-P energy: -26.078 tors. eta vs tors. theta energy: -45.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -519.000166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.000166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.000166 (E_RNA) where: Base-Base interactions energy: -347.446 where: short stacking energy: -131.861 Base-Backbone interact. energy: -1.745 local terms energy: -169.809146 where: bonds (distance) C4'-P energy: -34.579 bonds (distance) P-C4' energy: -41.804 flat angles C4'-P-C4' energy: -38.647 flat angles P-C4'-P energy: -22.265 tors. eta vs tors. theta energy: -32.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -466.636716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.636716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.636716 (E_RNA) where: Base-Base interactions energy: -302.718 where: short stacking energy: -131.814 Base-Backbone interact. energy: -0.392 local terms energy: -163.526868 where: bonds (distance) C4'-P energy: -33.569 bonds (distance) P-C4' energy: -27.877 flat angles C4'-P-C4' energy: -41.126 flat angles P-C4'-P energy: -26.157 tors. eta vs tors. theta energy: -34.798 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: 9 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -458.288336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.288336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.288336 (E_RNA) where: Base-Base interactions energy: -299.468 where: short stacking energy: -137.991 Base-Backbone interact. energy: 0.159 local terms energy: -158.979611 where: bonds (distance) C4'-P energy: -30.957 bonds (distance) P-C4' energy: -36.305 flat angles C4'-P-C4' energy: -35.547 flat angles P-C4'-P energy: -22.866 tors. eta vs tors. theta energy: -33.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -344.596725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.596725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.596725 (E_RNA) where: Base-Base interactions energy: -197.628 where: short stacking energy: -93.792 Base-Backbone interact. energy: -0.267 local terms energy: -146.701378 where: bonds (distance) C4'-P energy: -34.789 bonds (distance) P-C4' energy: -30.676 flat angles C4'-P-C4' energy: -35.770 flat angles P-C4'-P energy: -20.091 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: 9, replica: 5 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -253.116646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.116646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.116646 (E_RNA) where: Base-Base interactions energy: -128.703 where: short stacking energy: -63.988 Base-Backbone interact. energy: -0.274 local terms energy: -124.139783 where: bonds (distance) C4'-P energy: -34.947 bonds (distance) P-C4' energy: -33.499 flat angles C4'-P-C4' energy: -37.602 flat angles P-C4'-P energy: -18.468 tors. eta vs tors. theta energy: 0.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -201.926802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.926802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.926802 (E_RNA) where: Base-Base interactions energy: -71.810 where: short stacking energy: -58.918 Base-Backbone interact. energy: -0.198 local terms energy: -129.918472 where: bonds (distance) C4'-P energy: -33.153 bonds (distance) P-C4' energy: -37.015 flat angles C4'-P-C4' energy: -32.344 flat angles P-C4'-P energy: -22.215 tors. eta vs tors. theta energy: -5.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -633.539683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.539683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.539683 (E_RNA) where: Base-Base interactions energy: -429.087 where: short stacking energy: -184.009 Base-Backbone interact. energy: -0.821 local terms energy: -203.631862 where: bonds (distance) C4'-P energy: -39.401 bonds (distance) P-C4' energy: -41.535 flat angles C4'-P-C4' energy: -42.374 flat angles P-C4'-P energy: -26.458 tors. eta vs tors. theta energy: -53.863 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: 2, replica: 3 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -642.458668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.458668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.458668 (E_RNA) where: Base-Base interactions energy: -447.363 where: short stacking energy: -176.402 Base-Backbone interact. energy: -0.365 local terms energy: -194.730795 where: bonds (distance) C4'-P energy: -37.905 bonds (distance) P-C4' energy: -39.161 flat angles C4'-P-C4' energy: -38.872 flat angles P-C4'-P energy: -29.719 tors. eta vs tors. theta energy: -49.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -567.190474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.190474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.190474 (E_RNA) where: Base-Base interactions energy: -373.891 where: short stacking energy: -172.321 Base-Backbone interact. energy: 1.730 local terms energy: -195.029483 where: bonds (distance) C4'-P energy: -38.279 bonds (distance) P-C4' energy: -42.070 flat angles C4'-P-C4' energy: -39.025 flat angles P-C4'-P energy: -28.506 tors. eta vs tors. theta energy: -47.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -544.497645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.497645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.497645 (E_RNA) where: Base-Base interactions energy: -368.383 where: short stacking energy: -148.321 Base-Backbone interact. energy: -1.273 local terms energy: -174.841231 where: bonds (distance) C4'-P energy: -36.144 bonds (distance) P-C4' energy: -36.977 flat angles C4'-P-C4' energy: -35.479 flat angles P-C4'-P energy: -30.210 tors. eta vs tors. theta energy: -36.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -516.067865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.067865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.067865 (E_RNA) where: Base-Base interactions energy: -356.081 where: short stacking energy: -130.187 Base-Backbone interact. energy: 0.012 local terms energy: -159.999023 where: bonds (distance) C4'-P energy: -32.226 bonds (distance) P-C4' energy: -27.865 flat angles C4'-P-C4' energy: -38.444 flat angles P-C4'-P energy: -28.441 tors. eta vs tors. theta energy: -33.023 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: 6, replica: 2 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -475.956828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.956828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.956828 (E_RNA) where: Base-Base interactions energy: -327.123 where: short stacking energy: -141.100 Base-Backbone interact. energy: -1.328 local terms energy: -147.505926 where: bonds (distance) C4'-P energy: -34.603 bonds (distance) P-C4' energy: -32.241 flat angles C4'-P-C4' energy: -35.432 flat angles P-C4'-P energy: -13.020 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: 7, replica: 9 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -449.132246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.132246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.132246 (E_RNA) where: Base-Base interactions energy: -303.224 where: short stacking energy: -127.587 Base-Backbone interact. energy: -0.636 local terms energy: -145.272137 where: bonds (distance) C4'-P energy: -33.779 bonds (distance) P-C4' energy: -34.958 flat angles C4'-P-C4' energy: -34.431 flat angles P-C4'-P energy: -13.277 tors. eta vs tors. theta energy: -28.826 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: 7 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -388.490600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.490600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.490600 (E_RNA) where: Base-Base interactions energy: -227.355 where: short stacking energy: -118.425 Base-Backbone interact. energy: 1.000 local terms energy: -162.135082 where: bonds (distance) C4'-P energy: -34.455 bonds (distance) P-C4' energy: -38.371 flat angles C4'-P-C4' energy: -38.526 flat angles P-C4'-P energy: -17.420 tors. eta vs tors. theta energy: -33.364 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: 9, replica: 5 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -304.638368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.638368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.638368 (E_RNA) where: Base-Base interactions energy: -195.313 where: short stacking energy: -91.371 Base-Backbone interact. energy: -0.637 local terms energy: -108.688029 where: bonds (distance) C4'-P energy: -17.734 bonds (distance) P-C4' energy: -34.018 flat angles C4'-P-C4' energy: -27.310 flat angles P-C4'-P energy: -23.297 tors. eta vs tors. theta energy: -6.330 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: 8 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -155.076655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.076655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.076655 (E_RNA) where: Base-Base interactions energy: -68.899 where: short stacking energy: -45.875 Base-Backbone interact. energy: -0.475 local terms energy: -85.701771 where: bonds (distance) C4'-P energy: -17.470 bonds (distance) P-C4' energy: -28.090 flat angles C4'-P-C4' energy: -25.615 flat angles P-C4'-P energy: -13.842 tors. eta vs tors. theta energy: -0.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -638.254382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.254382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.254382 (E_RNA) where: Base-Base interactions energy: -443.952 where: short stacking energy: -177.323 Base-Backbone interact. energy: -1.726 local terms energy: -192.576659 where: bonds (distance) C4'-P energy: -39.854 bonds (distance) P-C4' energy: -39.083 flat angles C4'-P-C4' energy: -37.696 flat angles P-C4'-P energy: -30.562 tors. eta vs tors. theta energy: -45.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -582.197807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.197807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.197807 (E_RNA) where: Base-Base interactions energy: -391.429 where: short stacking energy: -169.043 Base-Backbone interact. energy: 2.057 local terms energy: -192.825883 where: bonds (distance) C4'-P energy: -34.433 bonds (distance) P-C4' energy: -40.237 flat angles C4'-P-C4' energy: -41.988 flat angles P-C4'-P energy: -29.861 tors. eta vs tors. theta energy: -46.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -616.731734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.731734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.731734 (E_RNA) where: Base-Base interactions energy: -433.110 where: short stacking energy: -167.422 Base-Backbone interact. energy: 0.128 local terms energy: -183.749335 where: bonds (distance) C4'-P energy: -32.445 bonds (distance) P-C4' energy: -36.051 flat angles C4'-P-C4' energy: -39.942 flat angles P-C4'-P energy: -24.899 tors. eta vs tors. theta energy: -50.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -566.366613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.366613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.366613 (E_RNA) where: Base-Base interactions energy: -400.904 where: short stacking energy: -165.531 Base-Backbone interact. energy: 0.277 local terms energy: -165.740551 where: bonds (distance) C4'-P energy: -30.456 bonds (distance) P-C4' energy: -32.431 flat angles C4'-P-C4' energy: -31.446 flat angles P-C4'-P energy: -29.144 tors. eta vs tors. theta energy: -42.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -533.404902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.404902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.404902 (E_RNA) where: Base-Base interactions energy: -361.022 where: short stacking energy: -140.838 Base-Backbone interact. energy: -0.227 local terms energy: -172.155897 where: bonds (distance) C4'-P energy: -27.235 bonds (distance) P-C4' energy: -31.966 flat angles C4'-P-C4' energy: -41.267 flat angles P-C4'-P energy: -25.776 tors. eta vs tors. theta energy: -45.912 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: 9 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -460.969090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.969090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.969090 (E_RNA) where: Base-Base interactions energy: -301.821 where: short stacking energy: -125.344 Base-Backbone interact. energy: -0.739 local terms energy: -158.409548 where: bonds (distance) C4'-P energy: -36.753 bonds (distance) P-C4' energy: -35.876 flat angles C4'-P-C4' energy: -34.426 flat angles P-C4'-P energy: -18.154 tors. eta vs tors. theta energy: -33.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -430.637728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.637728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.637728 (E_RNA) where: Base-Base interactions energy: -277.304 where: short stacking energy: -129.465 Base-Backbone interact. energy: -0.576 local terms energy: -152.757227 where: bonds (distance) C4'-P energy: -32.919 bonds (distance) P-C4' energy: -33.232 flat angles C4'-P-C4' energy: -31.501 flat angles P-C4'-P energy: -18.844 tors. eta vs tors. theta energy: -36.261 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: 7 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -369.084679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.084679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.084679 (E_RNA) where: Base-Base interactions energy: -218.472 where: short stacking energy: -103.935 Base-Backbone interact. energy: -0.306 local terms energy: -150.306662 where: bonds (distance) C4'-P energy: -31.572 bonds (distance) P-C4' energy: -28.552 flat angles C4'-P-C4' energy: -34.598 flat angles P-C4'-P energy: -26.059 tors. eta vs tors. theta energy: -29.526 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: 5 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -355.563965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.563965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.563965 (E_RNA) where: Base-Base interactions energy: -214.488 where: short stacking energy: -97.208 Base-Backbone interact. energy: -0.418 local terms energy: -140.657185 where: bonds (distance) C4'-P energy: -24.984 bonds (distance) P-C4' energy: -42.222 flat angles C4'-P-C4' energy: -31.400 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: -19.369 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: 8 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -179.735443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.735443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.735443 (E_RNA) where: Base-Base interactions energy: -64.832 where: short stacking energy: -60.741 Base-Backbone interact. energy: 1.073 local terms energy: -115.976297 where: bonds (distance) C4'-P energy: -27.111 bonds (distance) P-C4' energy: -32.148 flat angles C4'-P-C4' energy: -31.673 flat angles P-C4'-P energy: -14.859 tors. eta vs tors. theta energy: -10.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -637.057525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.057525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.057525 (E_RNA) where: Base-Base interactions energy: -438.993 where: short stacking energy: -186.592 Base-Backbone interact. energy: -1.385 local terms energy: -196.679049 where: bonds (distance) C4'-P energy: -37.283 bonds (distance) P-C4' energy: -39.769 flat angles C4'-P-C4' energy: -43.362 flat angles P-C4'-P energy: -27.374 tors. eta vs tors. theta energy: -48.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -582.498280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.498280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.498280 (E_RNA) where: Base-Base interactions energy: -385.298 where: short stacking energy: -169.714 Base-Backbone interact. energy: -0.381 local terms energy: -196.819307 where: bonds (distance) C4'-P energy: -42.033 bonds (distance) P-C4' energy: -36.723 flat angles C4'-P-C4' energy: -34.374 flat angles P-C4'-P energy: -31.699 tors. eta vs tors. theta energy: -51.990 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: 3 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -613.101318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.101318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.101318 (E_RNA) where: Base-Base interactions energy: -425.676 where: short stacking energy: -180.660 Base-Backbone interact. energy: -1.837 local terms energy: -185.588684 where: bonds (distance) C4'-P energy: -38.162 bonds (distance) P-C4' energy: -31.637 flat angles C4'-P-C4' energy: -42.386 flat angles P-C4'-P energy: -22.395 tors. eta vs tors. theta energy: -51.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -571.184043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.184043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.184043 (E_RNA) where: Base-Base interactions energy: -405.865 where: short stacking energy: -167.000 Base-Backbone interact. energy: -2.237 local terms energy: -163.081333 where: bonds (distance) C4'-P energy: -35.384 bonds (distance) P-C4' energy: -36.112 flat angles C4'-P-C4' energy: -29.843 flat angles P-C4'-P energy: -19.644 tors. eta vs tors. theta energy: -42.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -541.125580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.125580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.125580 (E_RNA) where: Base-Base interactions energy: -376.150 where: short stacking energy: -164.220 Base-Backbone interact. energy: -1.136 local terms energy: -163.839074 where: bonds (distance) C4'-P energy: -42.167 bonds (distance) P-C4' energy: -32.880 flat angles C4'-P-C4' energy: -32.867 flat angles P-C4'-P energy: -12.497 tors. eta vs tors. theta energy: -43.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -476.469905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.469905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.469905 (E_RNA) where: Base-Base interactions energy: -321.349 where: short stacking energy: -137.041 Base-Backbone interact. energy: -1.629 local terms energy: -153.491466 where: bonds (distance) C4'-P energy: -32.626 bonds (distance) P-C4' energy: -33.639 flat angles C4'-P-C4' energy: -32.018 flat angles P-C4'-P energy: -27.689 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: 7, replica: 2 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -453.669424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.669424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.669424 (E_RNA) where: Base-Base interactions energy: -314.594 where: short stacking energy: -121.353 Base-Backbone interact. energy: -0.106 local terms energy: -138.969713 where: bonds (distance) C4'-P energy: -25.076 bonds (distance) P-C4' energy: -38.925 flat angles C4'-P-C4' energy: -29.907 flat angles P-C4'-P energy: -17.091 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: 8, replica: 7 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -342.828300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.828300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.828300 (E_RNA) where: Base-Base interactions energy: -192.602 where: short stacking energy: -99.390 Base-Backbone interact. energy: -0.399 local terms energy: -149.827095 where: bonds (distance) C4'-P energy: -30.488 bonds (distance) P-C4' energy: -36.303 flat angles C4'-P-C4' energy: -36.086 flat angles P-C4'-P energy: -26.764 tors. eta vs tors. theta energy: -20.186 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: 5 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -393.447216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.447216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.447216 (E_RNA) where: Base-Base interactions energy: -244.434 where: short stacking energy: -98.793 Base-Backbone interact. energy: -1.107 local terms energy: -147.905723 where: bonds (distance) C4'-P energy: -28.317 bonds (distance) P-C4' energy: -38.491 flat angles C4'-P-C4' energy: -37.917 flat angles P-C4'-P energy: -20.607 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: 10, replica: 8 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -168.602326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.602326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.602326 (E_RNA) where: Base-Base interactions energy: -78.253 where: short stacking energy: -54.812 Base-Backbone interact. energy: 3.589 local terms energy: -93.938157 where: bonds (distance) C4'-P energy: -26.304 bonds (distance) P-C4' energy: -32.485 flat angles C4'-P-C4' energy: -34.097 flat angles P-C4'-P energy: -5.273 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: 10 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -625.071120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.071120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.071120 (E_RNA) where: Base-Base interactions energy: -426.013 where: short stacking energy: -186.094 Base-Backbone interact. energy: -1.236 local terms energy: -197.822742 where: bonds (distance) C4'-P energy: -36.733 bonds (distance) P-C4' energy: -40.936 flat angles C4'-P-C4' energy: -39.872 flat angles P-C4'-P energy: -26.147 tors. eta vs tors. theta energy: -54.135 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: 3 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -605.048472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.048472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.048472 (E_RNA) where: Base-Base interactions energy: -416.866 where: short stacking energy: -166.902 Base-Backbone interact. energy: -0.767 local terms energy: -187.415770 where: bonds (distance) C4'-P energy: -38.726 bonds (distance) P-C4' energy: -37.505 flat angles C4'-P-C4' energy: -40.365 flat angles P-C4'-P energy: -24.136 tors. eta vs tors. theta energy: -46.684 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: 6 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -565.117702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.117702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.117702 (E_RNA) where: Base-Base interactions energy: -391.793 where: short stacking energy: -171.352 Base-Backbone interact. energy: 1.741 local terms energy: -175.065504 where: bonds (distance) C4'-P energy: -25.286 bonds (distance) P-C4' energy: -43.478 flat angles C4'-P-C4' energy: -36.996 flat angles P-C4'-P energy: -21.436 tors. eta vs tors. theta energy: -47.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -555.024978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.024978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.024978 (E_RNA) where: Base-Base interactions energy: -374.874 where: short stacking energy: -141.591 Base-Backbone interact. energy: -2.358 local terms energy: -177.792782 where: bonds (distance) C4'-P energy: -35.966 bonds (distance) P-C4' energy: -36.477 flat angles C4'-P-C4' energy: -42.233 flat angles P-C4'-P energy: -29.187 tors. eta vs tors. theta energy: -33.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -552.206623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.206623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.206623 (E_RNA) where: Base-Base interactions energy: -371.791 where: short stacking energy: -159.082 Base-Backbone interact. energy: -2.244 local terms energy: -178.171969 where: bonds (distance) C4'-P energy: -34.731 bonds (distance) P-C4' energy: -39.688 flat angles C4'-P-C4' energy: -36.445 flat angles P-C4'-P energy: -20.962 tors. eta vs tors. theta energy: -46.346 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: 6, replica: 2 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -457.356665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.356665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.356665 (E_RNA) where: Base-Base interactions energy: -315.015 where: short stacking energy: -129.658 Base-Backbone interact. energy: -0.860 local terms energy: -141.481272 where: bonds (distance) C4'-P energy: -36.351 bonds (distance) P-C4' energy: -20.513 flat angles C4'-P-C4' energy: -38.552 flat angles P-C4'-P energy: -17.549 tors. eta vs tors. theta energy: -28.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -423.402870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.402870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.402870 (E_RNA) where: Base-Base interactions energy: -274.828 where: short stacking energy: -118.945 Base-Backbone interact. energy: 1.852 local terms energy: -150.426908 where: bonds (distance) C4'-P energy: -27.222 bonds (distance) P-C4' energy: -31.142 flat angles C4'-P-C4' energy: -37.801 flat angles P-C4'-P energy: -25.107 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: 8, replica: 5 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -420.099161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.099161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.099161 (E_RNA) where: Base-Base interactions energy: -286.280 where: short stacking energy: -114.624 Base-Backbone interact. energy: 1.518 local terms energy: -135.336699 where: bonds (distance) C4'-P energy: -38.690 bonds (distance) P-C4' energy: -31.159 flat angles C4'-P-C4' energy: -29.884 flat angles P-C4'-P energy: -16.882 tors. eta vs tors. theta energy: -18.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -331.432370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.432370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.432370 (E_RNA) where: Base-Base interactions energy: -208.029 where: short stacking energy: -84.723 Base-Backbone interact. energy: -0.209 local terms energy: -123.194420 where: bonds (distance) C4'-P energy: -25.708 bonds (distance) P-C4' energy: -30.229 flat angles C4'-P-C4' energy: -37.092 flat angles P-C4'-P energy: -16.852 tors. eta vs tors. theta energy: -13.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -189.759740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.759740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.759740 (E_RNA) where: Base-Base interactions energy: -79.810 where: short stacking energy: -54.873 Base-Backbone interact. energy: 0.994 local terms energy: -110.943635 where: bonds (distance) C4'-P energy: -29.354 bonds (distance) P-C4' energy: -33.715 flat angles C4'-P-C4' energy: -31.539 flat angles P-C4'-P energy: -19.944 tors. eta vs tors. theta energy: 3.608 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: 1, replica: 3 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -639.438269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.438269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.438269 (E_RNA) where: Base-Base interactions energy: -444.499 where: short stacking energy: -185.242 Base-Backbone interact. energy: -0.219 local terms energy: -194.720048 where: bonds (distance) C4'-P energy: -30.567 bonds (distance) P-C4' energy: -38.935 flat angles C4'-P-C4' energy: -38.419 flat angles P-C4'-P energy: -33.034 tors. eta vs tors. theta energy: -53.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -630.488032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.488032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.488032 (E_RNA) where: Base-Base interactions energy: -437.254 where: short stacking energy: -174.279 Base-Backbone interact. energy: 3.575 local terms energy: -196.808936 where: bonds (distance) C4'-P energy: -36.497 bonds (distance) P-C4' energy: -38.347 flat angles C4'-P-C4' energy: -43.037 flat angles P-C4'-P energy: -29.660 tors. eta vs tors. theta energy: -49.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -562.648477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.648477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.648477 (E_RNA) where: Base-Base interactions energy: -393.207 where: short stacking energy: -156.227 Base-Backbone interact. energy: -1.448 local terms energy: -167.993476 where: bonds (distance) C4'-P energy: -28.027 bonds (distance) P-C4' energy: -39.333 flat angles C4'-P-C4' energy: -39.330 flat angles P-C4'-P energy: -22.156 tors. eta vs tors. theta energy: -39.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -557.724107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.724107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.724107 (E_RNA) where: Base-Base interactions energy: -374.959 where: short stacking energy: -160.508 Base-Backbone interact. energy: -1.679 local terms energy: -181.085511 where: bonds (distance) C4'-P energy: -37.672 bonds (distance) P-C4' energy: -37.029 flat angles C4'-P-C4' energy: -41.445 flat angles P-C4'-P energy: -21.544 tors. eta vs tors. theta energy: -43.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -540.820267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.820267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.820267 (E_RNA) where: Base-Base interactions energy: -370.732 where: short stacking energy: -146.139 Base-Backbone interact. energy: -0.117 local terms energy: -169.970824 where: bonds (distance) C4'-P energy: -30.965 bonds (distance) P-C4' energy: -34.567 flat angles C4'-P-C4' energy: -35.373 flat angles P-C4'-P energy: -22.325 tors. eta vs tors. theta energy: -46.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -470.621024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.621024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.621024 (E_RNA) where: Base-Base interactions energy: -314.214 where: short stacking energy: -135.327 Base-Backbone interact. energy: -1.375 local terms energy: -155.031805 where: bonds (distance) C4'-P energy: -32.220 bonds (distance) P-C4' energy: -30.585 flat angles C4'-P-C4' energy: -34.903 flat angles P-C4'-P energy: -20.973 tors. eta vs tors. theta energy: -36.351 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: 5 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -441.859523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.859523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.859523 (E_RNA) where: Base-Base interactions energy: -269.538 where: short stacking energy: -123.982 Base-Backbone interact. energy: 0.248 local terms energy: -172.570021 where: bonds (distance) C4'-P energy: -31.908 bonds (distance) P-C4' energy: -45.256 flat angles C4'-P-C4' energy: -39.961 flat angles P-C4'-P energy: -18.997 tors. eta vs tors. theta energy: -36.448 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: 8, replica: 9 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -412.596948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.596948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.596948 (E_RNA) where: Base-Base interactions energy: -252.290 where: short stacking energy: -122.860 Base-Backbone interact. energy: 0.064 local terms energy: -160.371013 where: bonds (distance) C4'-P energy: -29.990 bonds (distance) P-C4' energy: -37.868 flat angles C4'-P-C4' energy: -43.734 flat angles P-C4'-P energy: -16.415 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: 9, replica: 8 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -220.727491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.727491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.727491 (E_RNA) where: Base-Base interactions energy: -95.229 where: short stacking energy: -56.344 Base-Backbone interact. energy: -0.413 local terms energy: -125.086117 where: bonds (distance) C4'-P energy: -37.118 bonds (distance) P-C4' energy: -36.364 flat angles C4'-P-C4' energy: -30.152 flat angles P-C4'-P energy: -14.390 tors. eta vs tors. theta energy: -7.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -300.115110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.115110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.115110 (E_RNA) where: Base-Base interactions energy: -178.509 where: short stacking energy: -91.109 Base-Backbone interact. energy: -0.213 local terms energy: -121.393122 where: bonds (distance) C4'-P energy: -30.885 bonds (distance) P-C4' energy: -30.942 flat angles C4'-P-C4' energy: -33.686 flat angles P-C4'-P energy: -9.506 tors. eta vs tors. theta energy: -16.375 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: 3 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -646.354996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.354996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.354996 (E_RNA) where: Base-Base interactions energy: -439.589 where: short stacking energy: -179.098 Base-Backbone interact. energy: 0.044 local terms energy: -206.810075 where: bonds (distance) C4'-P energy: -39.142 bonds (distance) P-C4' energy: -44.955 flat angles C4'-P-C4' energy: -40.791 flat angles P-C4'-P energy: -26.341 tors. eta vs tors. theta energy: -55.581 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: 4 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -569.008894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.008894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.008894 (E_RNA) where: Base-Base interactions energy: -394.380 where: short stacking energy: -163.426 Base-Backbone interact. energy: -0.989 local terms energy: -173.640238 where: bonds (distance) C4'-P energy: -41.024 bonds (distance) P-C4' energy: -29.160 flat angles C4'-P-C4' energy: -38.978 flat angles P-C4'-P energy: -25.432 tors. eta vs tors. theta energy: -39.046 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: 10 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -625.961461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.961461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.961461 (E_RNA) where: Base-Base interactions energy: -440.838 where: short stacking energy: -182.349 Base-Backbone interact. energy: -0.780 local terms energy: -184.344051 where: bonds (distance) C4'-P energy: -37.882 bonds (distance) P-C4' energy: -36.444 flat angles C4'-P-C4' energy: -37.430 flat angles P-C4'-P energy: -25.064 tors. eta vs tors. theta energy: -47.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -554.091468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.091468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.091468 (E_RNA) where: Base-Base interactions energy: -375.473 where: short stacking energy: -147.377 Base-Backbone interact. energy: -1.087 local terms energy: -177.531625 where: bonds (distance) C4'-P energy: -38.275 bonds (distance) P-C4' energy: -33.998 flat angles C4'-P-C4' energy: -38.524 flat angles P-C4'-P energy: -30.600 tors. eta vs tors. theta energy: -36.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -520.535826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.535826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.535826 (E_RNA) where: Base-Base interactions energy: -337.057 where: short stacking energy: -141.082 Base-Backbone interact. energy: -1.411 local terms energy: -182.068158 where: bonds (distance) C4'-P energy: -36.838 bonds (distance) P-C4' energy: -36.972 flat angles C4'-P-C4' energy: -41.200 flat angles P-C4'-P energy: -29.698 tors. eta vs tors. theta energy: -37.360 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: 131 Temperature: 1.150000 Total energy: -463.453711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.453711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.453711 (E_RNA) where: Base-Base interactions energy: -304.748 where: short stacking energy: -132.143 Base-Backbone interact. energy: 0.543 local terms energy: -159.249311 where: bonds (distance) C4'-P energy: -32.528 bonds (distance) P-C4' energy: -30.911 flat angles C4'-P-C4' energy: -41.608 flat angles P-C4'-P energy: -16.547 tors. eta vs tors. theta energy: -37.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -433.903229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.903229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.903229 (E_RNA) where: Base-Base interactions energy: -283.457 where: short stacking energy: -107.029 Base-Backbone interact. energy: -0.755 local terms energy: -149.691344 where: bonds (distance) C4'-P energy: -33.790 bonds (distance) P-C4' energy: -42.256 flat angles C4'-P-C4' energy: -26.202 flat angles P-C4'-P energy: -25.536 tors. eta vs tors. theta energy: -21.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -395.752482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.752482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.752482 (E_RNA) where: Base-Base interactions energy: -250.232 where: short stacking energy: -106.606 Base-Backbone interact. energy: -0.885 local terms energy: -144.636039 where: bonds (distance) C4'-P energy: -37.777 bonds (distance) P-C4' energy: -27.024 flat angles C4'-P-C4' energy: -38.367 flat angles P-C4'-P energy: -23.092 tors. eta vs tors. theta energy: -18.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -266.845435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.845435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.845435 (E_RNA) where: Base-Base interactions energy: -146.628 where: short stacking energy: -99.608 Base-Backbone interact. energy: -0.438 local terms energy: -119.779559 where: bonds (distance) C4'-P energy: -33.625 bonds (distance) P-C4' energy: -32.667 flat angles C4'-P-C4' energy: -24.465 flat angles P-C4'-P energy: -17.319 tors. eta vs tors. theta energy: -11.703 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: 10, replica: 7 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -289.298612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.298612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.298612 (E_RNA) where: Base-Base interactions energy: -174.855 where: short stacking energy: -86.374 Base-Backbone interact. energy: -0.349 local terms energy: -114.095131 where: bonds (distance) C4'-P energy: -32.379 bonds (distance) P-C4' energy: -34.292 flat angles C4'-P-C4' energy: -23.051 flat angles P-C4'-P energy: -13.731 tors. eta vs tors. theta energy: -10.642 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: 3 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -636.991472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.991472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.991472 (E_RNA) where: Base-Base interactions energy: -442.052 where: short stacking energy: -186.686 Base-Backbone interact. energy: -0.540 local terms energy: -194.399583 where: bonds (distance) C4'-P energy: -35.861 bonds (distance) P-C4' energy: -36.835 flat angles C4'-P-C4' energy: -40.268 flat angles P-C4'-P energy: -25.301 tors. eta vs tors. theta energy: -56.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -582.842089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.842089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.842089 (E_RNA) where: Base-Base interactions energy: -399.344 where: short stacking energy: -158.984 Base-Backbone interact. energy: 0.227 local terms energy: -183.724546 where: bonds (distance) C4'-P energy: -37.649 bonds (distance) P-C4' energy: -40.665 flat angles C4'-P-C4' energy: -43.697 flat angles P-C4'-P energy: -30.694 tors. eta vs tors. theta energy: -31.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -619.350213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.350213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.350213 (E_RNA) where: Base-Base interactions energy: -430.313 where: short stacking energy: -180.169 Base-Backbone interact. energy: 0.538 local terms energy: -189.575580 where: bonds (distance) C4'-P energy: -36.760 bonds (distance) P-C4' energy: -39.891 flat angles C4'-P-C4' energy: -37.672 flat angles P-C4'-P energy: -27.777 tors. eta vs tors. theta energy: -47.475 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: 132 Temperature: 1.050000 Total energy: -543.594779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.594779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.594779 (E_RNA) where: Base-Base interactions energy: -367.339 where: short stacking energy: -153.807 Base-Backbone interact. energy: -2.779 local terms energy: -173.476953 where: bonds (distance) C4'-P energy: -27.565 bonds (distance) P-C4' energy: -31.307 flat angles C4'-P-C4' energy: -41.326 flat angles P-C4'-P energy: -23.778 tors. eta vs tors. theta energy: -49.501 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: 6 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -523.179844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.179844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.179844 (E_RNA) where: Base-Base interactions energy: -349.618 where: short stacking energy: -149.812 Base-Backbone interact. energy: 1.685 local terms energy: -175.247398 where: bonds (distance) C4'-P energy: -28.754 bonds (distance) P-C4' energy: -37.685 flat angles C4'-P-C4' energy: -37.155 flat angles P-C4'-P energy: -28.757 tors. eta vs tors. theta energy: -42.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -490.303812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.303812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.303812 (E_RNA) where: Base-Base interactions energy: -311.305 where: short stacking energy: -132.137 Base-Backbone interact. energy: -0.181 local terms energy: -178.818281 where: bonds (distance) C4'-P energy: -36.692 bonds (distance) P-C4' energy: -37.972 flat angles C4'-P-C4' energy: -35.389 flat angles P-C4'-P energy: -28.571 tors. eta vs tors. theta energy: -40.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -411.423187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.423187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.423187 (E_RNA) where: Base-Base interactions energy: -276.870 where: short stacking energy: -130.380 Base-Backbone interact. energy: 1.283 local terms energy: -135.836340 where: bonds (distance) C4'-P energy: -19.268 bonds (distance) P-C4' energy: -37.179 flat angles C4'-P-C4' energy: -35.595 flat angles P-C4'-P energy: -21.491 tors. eta vs tors. theta energy: -22.303 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: 2 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -393.039253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.039253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.039253 (E_RNA) where: Base-Base interactions energy: -256.566 where: short stacking energy: -101.496 Base-Backbone interact. energy: -0.433 local terms energy: -136.039944 where: bonds (distance) C4'-P energy: -32.715 bonds (distance) P-C4' energy: -26.388 flat angles C4'-P-C4' energy: -31.128 flat angles P-C4'-P energy: -24.004 tors. eta vs tors. theta energy: -21.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -249.483562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.483562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.483562 (E_RNA) where: Base-Base interactions energy: -123.855 where: short stacking energy: -74.379 Base-Backbone interact. energy: -0.515 local terms energy: -125.112845 where: bonds (distance) C4'-P energy: -27.692 bonds (distance) P-C4' energy: -34.095 flat angles C4'-P-C4' energy: -28.406 flat angles P-C4'-P energy: -22.419 tors. eta vs tors. theta energy: -12.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -218.601422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.601422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.601422 (E_RNA) where: Base-Base interactions energy: -98.644 where: short stacking energy: -61.504 Base-Backbone interact. energy: 0.948 local terms energy: -120.905668 where: bonds (distance) C4'-P energy: -35.749 bonds (distance) P-C4' energy: -34.238 flat angles C4'-P-C4' energy: -32.926 flat angles P-C4'-P energy: -15.321 tors. eta vs tors. theta energy: -2.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -624.319868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.319868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.319868 (E_RNA) where: Base-Base interactions energy: -431.887 where: short stacking energy: -165.436 Base-Backbone interact. energy: -0.921 local terms energy: -191.511816 where: bonds (distance) C4'-P energy: -41.248 bonds (distance) P-C4' energy: -36.614 flat angles C4'-P-C4' energy: -37.996 flat angles P-C4'-P energy: -25.543 tors. eta vs tors. theta energy: -50.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -632.444096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.444096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.444096 (E_RNA) where: Base-Base interactions energy: -439.747 where: short stacking energy: -180.886 Base-Backbone interact. energy: -0.769 local terms energy: -191.927420 where: bonds (distance) C4'-P energy: -43.407 bonds (distance) P-C4' energy: -34.401 flat angles C4'-P-C4' energy: -43.618 flat angles P-C4'-P energy: -22.002 tors. eta vs tors. theta energy: -48.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -572.344028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.344028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.344028 (E_RNA) where: Base-Base interactions energy: -388.156 where: short stacking energy: -156.600 Base-Backbone interact. energy: -0.881 local terms energy: -183.307038 where: bonds (distance) C4'-P energy: -37.589 bonds (distance) P-C4' energy: -33.842 flat angles C4'-P-C4' energy: -39.158 flat angles P-C4'-P energy: -27.792 tors. eta vs tors. theta energy: -44.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -529.922427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.922427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.922427 (E_RNA) where: Base-Base interactions energy: -353.843 where: short stacking energy: -146.175 Base-Backbone interact. energy: -1.314 local terms energy: -174.765208 where: bonds (distance) C4'-P energy: -36.559 bonds (distance) P-C4' energy: -39.541 flat angles C4'-P-C4' energy: -31.931 flat angles P-C4'-P energy: -22.013 tors. eta vs tors. theta energy: -44.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -543.091912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.091912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.091912 (E_RNA) where: Base-Base interactions energy: -372.305 where: short stacking energy: -153.649 Base-Backbone interact. energy: -0.882 local terms energy: -169.904679 where: bonds (distance) C4'-P energy: -32.580 bonds (distance) P-C4' energy: -38.434 flat angles C4'-P-C4' energy: -34.490 flat angles P-C4'-P energy: -16.560 tors. eta vs tors. theta energy: -47.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -500.676505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.676505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.676505 (E_RNA) where: Base-Base interactions energy: -341.029 where: short stacking energy: -154.774 Base-Backbone interact. energy: -0.547 local terms energy: -159.099797 where: bonds (distance) C4'-P energy: -29.918 bonds (distance) P-C4' energy: -33.551 flat angles C4'-P-C4' energy: -25.069 flat angles P-C4'-P energy: -25.272 tors. eta vs tors. theta energy: -45.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -420.901008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.901008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.901008 (E_RNA) where: Base-Base interactions energy: -274.202 where: short stacking energy: -132.660 Base-Backbone interact. energy: -0.736 local terms energy: -145.963136 where: bonds (distance) C4'-P energy: -31.680 bonds (distance) P-C4' energy: -37.469 flat angles C4'-P-C4' energy: -26.263 flat angles P-C4'-P energy: -20.888 tors. eta vs tors. theta energy: -29.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -404.880569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.880569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.880569 (E_RNA) where: Base-Base interactions energy: -252.407 where: short stacking energy: -113.645 Base-Backbone interact. energy: -0.183 local terms energy: -152.290528 where: bonds (distance) C4'-P energy: -33.175 bonds (distance) P-C4' energy: -35.312 flat angles C4'-P-C4' energy: -30.200 flat angles P-C4'-P energy: -28.679 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: 9, replica: 8 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -239.180310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.180310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.180310 (E_RNA) where: Base-Base interactions energy: -106.898 where: short stacking energy: -71.189 Base-Backbone interact. energy: -2.221 local terms energy: -130.061927 where: bonds (distance) C4'-P energy: -36.339 bonds (distance) P-C4' energy: -34.857 flat angles C4'-P-C4' energy: -29.084 flat angles P-C4'-P energy: -20.235 tors. eta vs tors. theta energy: -9.547 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: 7 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -211.836610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.836610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.836610 (E_RNA) where: Base-Base interactions energy: -108.409 where: short stacking energy: -72.348 Base-Backbone interact. energy: -0.107 local terms energy: -103.320316 where: bonds (distance) C4'-P energy: -19.374 bonds (distance) P-C4' energy: -34.063 flat angles C4'-P-C4' energy: -30.061 flat angles P-C4'-P energy: -7.843 tors. eta vs tors. theta energy: -11.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -647.436086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.436086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.436086 (E_RNA) where: Base-Base interactions energy: -448.723 where: short stacking energy: -174.155 Base-Backbone interact. energy: -2.703 local terms energy: -196.010016 where: bonds (distance) C4'-P energy: -39.302 bonds (distance) P-C4' energy: -32.791 flat angles C4'-P-C4' energy: -39.927 flat angles P-C4'-P energy: -28.994 tors. eta vs tors. theta energy: -54.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -625.575309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.575309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.575309 (E_RNA) where: Base-Base interactions energy: -436.943 where: short stacking energy: -191.818 Base-Backbone interact. energy: -0.734 local terms energy: -187.898774 where: bonds (distance) C4'-P energy: -34.409 bonds (distance) P-C4' energy: -36.381 flat angles C4'-P-C4' energy: -40.498 flat angles P-C4'-P energy: -26.782 tors. eta vs tors. theta energy: -49.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -564.070525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.070525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.070525 (E_RNA) where: Base-Base interactions energy: -381.429 where: short stacking energy: -159.738 Base-Backbone interact. energy: -0.802 local terms energy: -181.839623 where: bonds (distance) C4'-P energy: -39.093 bonds (distance) P-C4' energy: -38.121 flat angles C4'-P-C4' energy: -39.346 flat angles P-C4'-P energy: -27.306 tors. eta vs tors. theta energy: -37.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -532.815780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.815780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.815780 (E_RNA) where: Base-Base interactions energy: -352.104 where: short stacking energy: -143.971 Base-Backbone interact. energy: 1.003 local terms energy: -181.715259 where: bonds (distance) C4'-P energy: -38.335 bonds (distance) P-C4' energy: -37.593 flat angles C4'-P-C4' energy: -35.929 flat angles P-C4'-P energy: -27.481 tors. eta vs tors. theta energy: -42.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -551.687739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.687739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.687739 (E_RNA) where: Base-Base interactions energy: -377.184 where: short stacking energy: -168.043 Base-Backbone interact. energy: 0.125 local terms energy: -174.628063 where: bonds (distance) C4'-P energy: -32.672 bonds (distance) P-C4' energy: -34.076 flat angles C4'-P-C4' energy: -42.505 flat angles P-C4'-P energy: -24.002 tors. eta vs tors. theta energy: -41.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -532.796564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.796564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.796564 (E_RNA) where: Base-Base interactions energy: -371.386 where: short stacking energy: -157.320 Base-Backbone interact. energy: 0.830 local terms energy: -162.240005 where: bonds (distance) C4'-P energy: -30.251 bonds (distance) P-C4' energy: -29.741 flat angles C4'-P-C4' energy: -33.362 flat angles P-C4'-P energy: -24.846 tors. eta vs tors. theta energy: -44.039 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: 7, replica: 9 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -419.236157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.236157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.236157 (E_RNA) where: Base-Base interactions energy: -265.824 where: short stacking energy: -124.752 Base-Backbone interact. energy: -1.245 local terms energy: -152.167151 where: bonds (distance) C4'-P energy: -30.458 bonds (distance) P-C4' energy: -38.489 flat angles C4'-P-C4' energy: -32.375 flat angles P-C4'-P energy: -25.312 tors. eta vs tors. theta energy: -25.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -395.030604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.030604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.030604 (E_RNA) where: Base-Base interactions energy: -254.728 where: short stacking energy: -94.031 Base-Backbone interact. energy: -0.473 local terms energy: -139.829454 where: bonds (distance) C4'-P energy: -35.065 bonds (distance) P-C4' energy: -33.675 flat angles C4'-P-C4' energy: -35.039 flat angles P-C4'-P energy: -18.818 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: 9, replica: 7 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -284.104624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.104624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.104624 (E_RNA) where: Base-Base interactions energy: -166.161 where: short stacking energy: -90.255 Base-Backbone interact. energy: 0.025 local terms energy: -117.968441 where: bonds (distance) C4'-P energy: -33.347 bonds (distance) P-C4' energy: -28.439 flat angles C4'-P-C4' energy: -22.157 flat angles P-C4'-P energy: -22.060 tors. eta vs tors. theta energy: -11.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -200.520718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.520718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.520718 (E_RNA) where: Base-Base interactions energy: -90.267 where: short stacking energy: -53.595 Base-Backbone interact. energy: -0.422 local terms energy: -109.831731 where: bonds (distance) C4'-P energy: -33.959 bonds (distance) P-C4' energy: -26.086 flat angles C4'-P-C4' energy: -29.363 flat angles P-C4'-P energy: -20.796 tors. eta vs tors. theta energy: 0.372 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: 135 Temperature: 0.900000 Total energy: -650.256759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.256759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.256759 (E_RNA) where: Base-Base interactions energy: -446.485 where: short stacking energy: -176.804 Base-Backbone interact. energy: -1.187 local terms energy: -202.585106 where: bonds (distance) C4'-P energy: -37.970 bonds (distance) P-C4' energy: -40.500 flat angles C4'-P-C4' energy: -36.171 flat angles P-C4'-P energy: -31.152 tors. eta vs tors. theta energy: -56.792 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: 3 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -617.260788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.260788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.260788 (E_RNA) where: Base-Base interactions energy: -428.869 where: short stacking energy: -182.857 Base-Backbone interact. energy: -0.253 local terms energy: -188.138583 where: bonds (distance) C4'-P energy: -33.497 bonds (distance) P-C4' energy: -39.708 flat angles C4'-P-C4' energy: -36.189 flat angles P-C4'-P energy: -24.790 tors. eta vs tors. theta energy: -53.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -579.485694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.485694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.485694 (E_RNA) where: Base-Base interactions energy: -404.540 where: short stacking energy: -164.860 Base-Backbone interact. energy: 0.585 local terms energy: -175.530660 where: bonds (distance) C4'-P energy: -28.707 bonds (distance) P-C4' energy: -38.602 flat angles C4'-P-C4' energy: -38.979 flat angles P-C4'-P energy: -26.421 tors. eta vs tors. theta energy: -42.822 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: 6 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -561.626697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.626697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.626697 (E_RNA) where: Base-Base interactions energy: -382.676 where: short stacking energy: -161.165 Base-Backbone interact. energy: -1.566 local terms energy: -177.384647 where: bonds (distance) C4'-P energy: -36.801 bonds (distance) P-C4' energy: -40.031 flat angles C4'-P-C4' energy: -39.894 flat angles P-C4'-P energy: -15.857 tors. eta vs tors. theta energy: -44.802 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: 135 Temperature: 1.100000 Total energy: -521.980170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.980170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.980170 (E_RNA) where: Base-Base interactions energy: -359.669 where: short stacking energy: -145.912 Base-Backbone interact. energy: -0.803 local terms energy: -161.508956 where: bonds (distance) C4'-P energy: -36.260 bonds (distance) P-C4' energy: -35.689 flat angles C4'-P-C4' energy: -24.273 flat angles P-C4'-P energy: -23.499 tors. eta vs tors. theta energy: -41.788 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: 5 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -549.891583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.891583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.891583 (E_RNA) where: Base-Base interactions energy: -374.278 where: short stacking energy: -162.178 Base-Backbone interact. energy: 1.093 local terms energy: -176.707208 where: bonds (distance) C4'-P energy: -36.758 bonds (distance) P-C4' energy: -34.552 flat angles C4'-P-C4' energy: -34.687 flat angles P-C4'-P energy: -21.928 tors. eta vs tors. theta energy: -48.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -398.387754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.387754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.387754 (E_RNA) where: Base-Base interactions energy: -250.253 where: short stacking energy: -124.123 Base-Backbone interact. energy: -1.055 local terms energy: -147.078862 where: bonds (distance) C4'-P energy: -31.654 bonds (distance) P-C4' energy: -32.993 flat angles C4'-P-C4' energy: -38.009 flat angles P-C4'-P energy: -22.025 tors. eta vs tors. theta energy: -22.398 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: 2 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -404.095087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.095087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.095087 (E_RNA) where: Base-Base interactions energy: -272.440 where: short stacking energy: -108.940 Base-Backbone interact. energy: -0.356 local terms energy: -131.299378 where: bonds (distance) C4'-P energy: -25.635 bonds (distance) P-C4' energy: -27.505 flat angles C4'-P-C4' energy: -34.233 flat angles P-C4'-P energy: -18.295 tors. eta vs tors. theta energy: -25.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -338.975434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.975434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.975434 (E_RNA) where: Base-Base interactions energy: -223.192 where: short stacking energy: -100.207 Base-Backbone interact. energy: 0.165 local terms energy: -115.948379 where: bonds (distance) C4'-P energy: -23.683 bonds (distance) P-C4' energy: -31.907 flat angles C4'-P-C4' energy: -17.437 flat angles P-C4'-P energy: -17.639 tors. eta vs tors. theta energy: -25.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -179.794866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.794866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.794866 (E_RNA) where: Base-Base interactions energy: -71.241 where: short stacking energy: -57.497 Base-Backbone interact. energy: 1.713 local terms energy: -110.266604 where: bonds (distance) C4'-P energy: -28.286 bonds (distance) P-C4' energy: -35.855 flat angles C4'-P-C4' energy: -25.475 flat angles P-C4'-P energy: -19.379 tors. eta vs tors. theta energy: -1.271 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: 3 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -634.376387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.376387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.376387 (E_RNA) where: Base-Base interactions energy: -450.107 where: short stacking energy: -198.144 Base-Backbone interact. energy: -1.501 local terms energy: -182.768423 where: bonds (distance) C4'-P energy: -36.040 bonds (distance) P-C4' energy: -36.722 flat angles C4'-P-C4' energy: -37.115 flat angles P-C4'-P energy: -25.409 tors. eta vs tors. theta energy: -47.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -622.470716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.470716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.470716 (E_RNA) where: Base-Base interactions energy: -426.021 where: short stacking energy: -178.065 Base-Backbone interact. energy: -0.585 local terms energy: -195.864437 where: bonds (distance) C4'-P energy: -32.795 bonds (distance) P-C4' energy: -39.118 flat angles C4'-P-C4' energy: -38.906 flat angles P-C4'-P energy: -31.645 tors. eta vs tors. theta energy: -53.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -573.931137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.931137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.931137 (E_RNA) where: Base-Base interactions energy: -383.869 where: short stacking energy: -153.097 Base-Backbone interact. energy: -0.562 local terms energy: -189.499637 where: bonds (distance) C4'-P energy: -37.268 bonds (distance) P-C4' energy: -40.669 flat angles C4'-P-C4' energy: -41.678 flat angles P-C4'-P energy: -24.730 tors. eta vs tors. theta energy: -45.154 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: 6 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -572.134186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.134186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.134186 (E_RNA) where: Base-Base interactions energy: -394.211 where: short stacking energy: -170.996 Base-Backbone interact. energy: -0.316 local terms energy: -177.607459 where: bonds (distance) C4'-P energy: -37.576 bonds (distance) P-C4' energy: -34.709 flat angles C4'-P-C4' energy: -40.269 flat angles P-C4'-P energy: -17.728 tors. eta vs tors. theta energy: -47.325 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: 5, replica: 5 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -549.604439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.604439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.604439 (E_RNA) where: Base-Base interactions energy: -361.850 where: short stacking energy: -151.476 Base-Backbone interact. energy: -1.570 local terms energy: -186.184738 where: bonds (distance) C4'-P energy: -31.910 bonds (distance) P-C4' energy: -36.196 flat angles C4'-P-C4' energy: -40.874 flat angles P-C4'-P energy: -30.392 tors. eta vs tors. theta energy: -46.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -521.380519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.380519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.380519 (E_RNA) where: Base-Base interactions energy: -360.478 where: short stacking energy: -149.409 Base-Backbone interact. energy: -0.941 local terms energy: -159.960946 where: bonds (distance) C4'-P energy: -32.987 bonds (distance) P-C4' energy: -35.769 flat angles C4'-P-C4' energy: -34.530 flat angles P-C4'-P energy: -16.379 tors. eta vs tors. theta energy: -40.297 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: 2 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -397.822039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.822039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.822039 (E_RNA) where: Base-Base interactions energy: -257.364 where: short stacking energy: -119.883 Base-Backbone interact. energy: -0.739 local terms energy: -139.719093 where: bonds (distance) C4'-P energy: -32.855 bonds (distance) P-C4' energy: -29.048 flat angles C4'-P-C4' energy: -30.567 flat angles P-C4'-P energy: -21.182 tors. eta vs tors. theta energy: -26.067 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: 9 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -403.635720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.635720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.635720 (E_RNA) where: Base-Base interactions energy: -258.957 where: short stacking energy: -119.036 Base-Backbone interact. energy: 0.202 local terms energy: -144.880558 where: bonds (distance) C4'-P energy: -31.652 bonds (distance) P-C4' energy: -29.006 flat angles C4'-P-C4' energy: -32.682 flat angles P-C4'-P energy: -26.800 tors. eta vs tors. theta energy: -24.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -314.504973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.504973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.504973 (E_RNA) where: Base-Base interactions energy: -176.960 where: short stacking energy: -83.779 Base-Backbone interact. energy: -0.813 local terms energy: -136.731079 where: bonds (distance) C4'-P energy: -40.811 bonds (distance) P-C4' energy: -31.064 flat angles C4'-P-C4' energy: -28.766 flat angles P-C4'-P energy: -19.525 tors. eta vs tors. theta energy: -16.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -181.944942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.944942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.944942 (E_RNA) where: Base-Base interactions energy: -71.319 where: short stacking energy: -62.095 Base-Backbone interact. energy: 0.575 local terms energy: -111.200879 where: bonds (distance) C4'-P energy: -27.844 bonds (distance) P-C4' energy: -33.470 flat angles C4'-P-C4' energy: -25.361 flat angles P-C4'-P energy: -22.789 tors. eta vs tors. theta energy: -1.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -642.391747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.391747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.391747 (E_RNA) where: Base-Base interactions energy: -447.205 where: short stacking energy: -189.257 Base-Backbone interact. energy: -1.315 local terms energy: -193.871599 where: bonds (distance) C4'-P energy: -37.124 bonds (distance) P-C4' energy: -34.358 flat angles C4'-P-C4' energy: -43.773 flat angles P-C4'-P energy: -29.086 tors. eta vs tors. theta energy: -49.531 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: 10 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -623.636516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.636516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.636516 (E_RNA) where: Base-Base interactions energy: -426.588 where: short stacking energy: -176.849 Base-Backbone interact. energy: -0.587 local terms energy: -196.461118 where: bonds (distance) C4'-P energy: -35.224 bonds (distance) P-C4' energy: -39.669 flat angles C4'-P-C4' energy: -40.719 flat angles P-C4'-P energy: -29.025 tors. eta vs tors. theta energy: -51.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -586.771971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.771971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.771971 (E_RNA) where: Base-Base interactions energy: -405.709 where: short stacking energy: -176.863 Base-Backbone interact. energy: 0.198 local terms energy: -181.260629 where: bonds (distance) C4'-P energy: -30.911 bonds (distance) P-C4' energy: -37.158 flat angles C4'-P-C4' energy: -39.619 flat angles P-C4'-P energy: -25.497 tors. eta vs tors. theta energy: -48.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -562.788823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.788823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.788823 (E_RNA) where: Base-Base interactions energy: -380.480 where: short stacking energy: -170.579 Base-Backbone interact. energy: -0.733 local terms energy: -181.575804 where: bonds (distance) C4'-P energy: -33.398 bonds (distance) P-C4' energy: -41.074 flat angles C4'-P-C4' energy: -36.404 flat angles P-C4'-P energy: -25.359 tors. eta vs tors. theta energy: -45.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -541.030455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.030455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.030455 (E_RNA) where: Base-Base interactions energy: -368.682 where: short stacking energy: -152.260 Base-Backbone interact. energy: -0.192 local terms energy: -172.156072 where: bonds (distance) C4'-P energy: -35.726 bonds (distance) P-C4' energy: -31.540 flat angles C4'-P-C4' energy: -38.084 flat angles P-C4'-P energy: -25.091 tors. eta vs tors. theta energy: -41.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -468.189902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.189902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.189902 (E_RNA) where: Base-Base interactions energy: -315.600 where: short stacking energy: -124.371 Base-Backbone interact. energy: -0.502 local terms energy: -152.087910 where: bonds (distance) C4'-P energy: -36.317 bonds (distance) P-C4' energy: -32.881 flat angles C4'-P-C4' energy: -33.786 flat angles P-C4'-P energy: -16.922 tors. eta vs tors. theta energy: -32.182 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: 2 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -407.969871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.969871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.969871 (E_RNA) where: Base-Base interactions energy: -260.970 where: short stacking energy: -118.027 Base-Backbone interact. energy: -0.988 local terms energy: -146.012123 where: bonds (distance) C4'-P energy: -25.989 bonds (distance) P-C4' energy: -36.142 flat angles C4'-P-C4' energy: -39.213 flat angles P-C4'-P energy: -18.757 tors. eta vs tors. theta energy: -25.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -436.477529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.477529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.477529 (E_RNA) where: Base-Base interactions energy: -296.798 where: short stacking energy: -138.197 Base-Backbone interact. energy: -0.171 local terms energy: -139.508647 where: bonds (distance) C4'-P energy: -30.632 bonds (distance) P-C4' energy: -25.643 flat angles C4'-P-C4' energy: -28.462 flat angles P-C4'-P energy: -19.830 tors. eta vs tors. theta energy: -34.941 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: 7 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -340.027213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.027213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.027213 (E_RNA) where: Base-Base interactions energy: -221.149 where: short stacking energy: -103.060 Base-Backbone interact. energy: -0.170 local terms energy: -118.707755 where: bonds (distance) C4'-P energy: -30.297 bonds (distance) P-C4' energy: -27.647 flat angles C4'-P-C4' energy: -26.160 flat angles P-C4'-P energy: -21.661 tors. eta vs tors. theta energy: -12.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -168.815635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.815635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.815635 (E_RNA) where: Base-Base interactions energy: -57.281 where: short stacking energy: -31.328 Base-Backbone interact. energy: 2.323 local terms energy: -113.857574 where: bonds (distance) C4'-P energy: -36.361 bonds (distance) P-C4' energy: -33.959 flat angles C4'-P-C4' energy: -29.789 flat angles P-C4'-P energy: -22.343 tors. eta vs tors. theta energy: 8.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -646.201294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.201294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.201294 (E_RNA) where: Base-Base interactions energy: -436.273 where: short stacking energy: -183.889 Base-Backbone interact. energy: -0.903 local terms energy: -209.025304 where: bonds (distance) C4'-P energy: -40.874 bonds (distance) P-C4' energy: -35.260 flat angles C4'-P-C4' energy: -43.543 flat angles P-C4'-P energy: -31.096 tors. eta vs tors. theta energy: -58.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -627.088403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.088403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.088403 (E_RNA) where: Base-Base interactions energy: -427.979 where: short stacking energy: -184.124 Base-Backbone interact. energy: -0.307 local terms energy: -198.802682 where: bonds (distance) C4'-P energy: -34.727 bonds (distance) P-C4' energy: -36.030 flat angles C4'-P-C4' energy: -45.857 flat angles P-C4'-P energy: -34.688 tors. eta vs tors. theta energy: -47.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -581.176776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.176776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.176776 (E_RNA) where: Base-Base interactions energy: -392.564 where: short stacking energy: -161.945 Base-Backbone interact. energy: -0.235 local terms energy: -188.377251 where: bonds (distance) C4'-P energy: -36.770 bonds (distance) P-C4' energy: -33.133 flat angles C4'-P-C4' energy: -41.618 flat angles P-C4'-P energy: -24.678 tors. eta vs tors. theta energy: -52.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -586.969454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.969454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.969454 (E_RNA) where: Base-Base interactions energy: -394.599 where: short stacking energy: -174.317 Base-Backbone interact. energy: 0.325 local terms energy: -192.695199 where: bonds (distance) C4'-P energy: -33.244 bonds (distance) P-C4' energy: -37.920 flat angles C4'-P-C4' energy: -36.711 flat angles P-C4'-P energy: -27.335 tors. eta vs tors. theta energy: -57.486 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: 5, replica: 1 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -497.108558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.108558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.108558 (E_RNA) where: Base-Base interactions energy: -318.878 where: short stacking energy: -147.758 Base-Backbone interact. energy: 0.444 local terms energy: -178.673989 where: bonds (distance) C4'-P energy: -31.958 bonds (distance) P-C4' energy: -34.240 flat angles C4'-P-C4' energy: -39.549 flat angles P-C4'-P energy: -29.339 tors. eta vs tors. theta energy: -43.589 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: 6, replica: 6 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -524.831168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.831168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.831168 (E_RNA) where: Base-Base interactions energy: -359.523 where: short stacking energy: -148.848 Base-Backbone interact. energy: -0.484 local terms energy: -164.823962 where: bonds (distance) C4'-P energy: -28.628 bonds (distance) P-C4' energy: -40.879 flat angles C4'-P-C4' energy: -31.879 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -41.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -428.752180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.752180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.752180 (E_RNA) where: Base-Base interactions energy: -271.739 where: short stacking energy: -125.790 Base-Backbone interact. energy: -0.595 local terms energy: -156.418664 where: bonds (distance) C4'-P energy: -31.746 bonds (distance) P-C4' energy: -35.386 flat angles C4'-P-C4' energy: -33.049 flat angles P-C4'-P energy: -25.293 tors. eta vs tors. theta energy: -30.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -388.313269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.313269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.313269 (E_RNA) where: Base-Base interactions energy: -249.074 where: short stacking energy: -107.427 Base-Backbone interact. energy: 3.045 local terms energy: -142.284538 where: bonds (distance) C4'-P energy: -32.932 bonds (distance) P-C4' energy: -30.519 flat angles C4'-P-C4' energy: -31.460 flat angles P-C4'-P energy: -22.297 tors. eta vs tors. theta energy: -25.076 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: 138 Temperature: 1.300000 Total energy: -322.127883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.127883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.127883 (E_RNA) where: Base-Base interactions energy: -189.141 where: short stacking energy: -87.944 Base-Backbone interact. energy: -1.242 local terms energy: -131.745036 where: bonds (distance) C4'-P energy: -36.817 bonds (distance) P-C4' energy: -23.601 flat angles C4'-P-C4' energy: -34.571 flat angles P-C4'-P energy: -22.830 tors. eta vs tors. theta energy: -13.926 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: 8 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -181.266519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.266519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.266519 (E_RNA) where: Base-Base interactions energy: -75.968 where: short stacking energy: -45.558 Base-Backbone interact. energy: -0.829 local terms energy: -104.469183 where: bonds (distance) C4'-P energy: -31.544 bonds (distance) P-C4' energy: -35.040 flat angles C4'-P-C4' energy: -30.692 flat angles P-C4'-P energy: -22.447 tors. eta vs tors. theta energy: 15.253 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: 10 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -643.758671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.758671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.758671 (E_RNA) where: Base-Base interactions energy: -442.343 where: short stacking energy: -181.285 Base-Backbone interact. energy: -1.323 local terms energy: -200.092105 where: bonds (distance) C4'-P energy: -38.582 bonds (distance) P-C4' energy: -36.676 flat angles C4'-P-C4' energy: -38.835 flat angles P-C4'-P energy: -28.701 tors. eta vs tors. theta energy: -57.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -634.004275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.004275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.004275 (E_RNA) where: Base-Base interactions energy: -443.972 where: short stacking energy: -179.191 Base-Backbone interact. energy: 0.066 local terms energy: -190.098420 where: bonds (distance) C4'-P energy: -31.198 bonds (distance) P-C4' energy: -37.769 flat angles C4'-P-C4' energy: -40.923 flat angles P-C4'-P energy: -24.114 tors. eta vs tors. theta energy: -56.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -568.777166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.777166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.777166 (E_RNA) where: Base-Base interactions energy: -400.595 where: short stacking energy: -166.316 Base-Backbone interact. energy: -0.512 local terms energy: -167.669580 where: bonds (distance) C4'-P energy: -41.000 bonds (distance) P-C4' energy: -30.881 flat angles C4'-P-C4' energy: -33.826 flat angles P-C4'-P energy: -18.135 tors. eta vs tors. theta energy: -43.827 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: 4, replica: 5 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -604.083547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.083547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.083547 (E_RNA) where: Base-Base interactions energy: -398.626 where: short stacking energy: -171.316 Base-Backbone interact. energy: -0.046 local terms energy: -205.411207 where: bonds (distance) C4'-P energy: -38.436 bonds (distance) P-C4' energy: -39.695 flat angles C4'-P-C4' energy: -42.475 flat angles P-C4'-P energy: -30.741 tors. eta vs tors. theta energy: -54.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -512.615248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.615248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.615248 (E_RNA) where: Base-Base interactions energy: -333.527 where: short stacking energy: -130.058 Base-Backbone interact. energy: -1.833 local terms energy: -177.254789 where: bonds (distance) C4'-P energy: -37.807 bonds (distance) P-C4' energy: -37.868 flat angles C4'-P-C4' energy: -40.629 flat angles P-C4'-P energy: -19.178 tors. eta vs tors. theta energy: -41.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -524.394989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.394989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.394989 (E_RNA) where: Base-Base interactions energy: -356.689 where: short stacking energy: -145.691 Base-Backbone interact. energy: -0.031 local terms energy: -167.674166 where: bonds (distance) C4'-P energy: -35.547 bonds (distance) P-C4' energy: -33.979 flat angles C4'-P-C4' energy: -38.943 flat angles P-C4'-P energy: -17.530 tors. eta vs tors. theta energy: -41.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -449.443707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.443707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.443707 (E_RNA) where: Base-Base interactions energy: -303.456 where: short stacking energy: -115.576 Base-Backbone interact. energy: -0.185 local terms energy: -145.802644 where: bonds (distance) C4'-P energy: -26.625 bonds (distance) P-C4' energy: -37.372 flat angles C4'-P-C4' energy: -36.825 flat angles P-C4'-P energy: -17.504 tors. eta vs tors. theta energy: -27.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -338.544679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.544679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.544679 (E_RNA) where: Base-Base interactions energy: -217.147 where: short stacking energy: -101.408 Base-Backbone interact. energy: -0.384 local terms energy: -121.013451 where: bonds (distance) C4'-P energy: -29.858 bonds (distance) P-C4' energy: -35.806 flat angles C4'-P-C4' energy: -28.772 flat angles P-C4'-P energy: -11.806 tors. eta vs tors. theta energy: -14.771 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: 139 Temperature: 1.300000 Total energy: -310.139103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.139103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.139103 (E_RNA) where: Base-Base interactions energy: -182.335 where: short stacking energy: -90.147 Base-Backbone interact. energy: -1.569 local terms energy: -126.234591 where: bonds (distance) C4'-P energy: -31.254 bonds (distance) P-C4' energy: -30.436 flat angles C4'-P-C4' energy: -37.181 flat angles P-C4'-P energy: -16.353 tors. eta vs tors. theta energy: -11.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -162.730833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.730833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.730833 (E_RNA) where: Base-Base interactions energy: -51.716 where: short stacking energy: -47.882 Base-Backbone interact. energy: -0.580 local terms energy: -110.435090 where: bonds (distance) C4'-P energy: -31.858 bonds (distance) P-C4' energy: -34.927 flat angles C4'-P-C4' energy: -26.349 flat angles P-C4'-P energy: -24.663 tors. eta vs tors. theta energy: 7.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -661.386639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.386639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.386639 (E_RNA) where: Base-Base interactions energy: -459.885 where: short stacking energy: -192.836 Base-Backbone interact. energy: -1.710 local terms energy: -199.791793 where: bonds (distance) C4'-P energy: -39.748 bonds (distance) P-C4' energy: -33.823 flat angles C4'-P-C4' energy: -46.089 flat angles P-C4'-P energy: -24.111 tors. eta vs tors. theta energy: -56.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -628.758929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.758929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.758929 (E_RNA) where: Base-Base interactions energy: -440.723 where: short stacking energy: -179.543 Base-Backbone interact. energy: 0.740 local terms energy: -188.776477 where: bonds (distance) C4'-P energy: -37.402 bonds (distance) P-C4' energy: -36.733 flat angles C4'-P-C4' energy: -36.599 flat angles P-C4'-P energy: -23.754 tors. eta vs tors. theta energy: -54.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -581.734556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.734556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.734556 (E_RNA) where: Base-Base interactions energy: -391.077 where: short stacking energy: -162.572 Base-Backbone interact. energy: 1.163 local terms energy: -191.820196 where: bonds (distance) C4'-P energy: -33.840 bonds (distance) P-C4' energy: -37.004 flat angles C4'-P-C4' energy: -36.917 flat angles P-C4'-P energy: -35.803 tors. eta vs tors. theta energy: -48.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -584.609253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.609253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.609253 (E_RNA) where: Base-Base interactions energy: -409.154 where: short stacking energy: -170.361 Base-Backbone interact. energy: 1.372 local terms energy: -176.827020 where: bonds (distance) C4'-P energy: -34.230 bonds (distance) P-C4' energy: -35.763 flat angles C4'-P-C4' energy: -35.449 flat angles P-C4'-P energy: -22.885 tors. eta vs tors. theta energy: -48.500 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: 6 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -519.244883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.244883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.244883 (E_RNA) where: Base-Base interactions energy: -355.647 where: short stacking energy: -159.400 Base-Backbone interact. energy: -0.320 local terms energy: -163.277367 where: bonds (distance) C4'-P energy: -31.343 bonds (distance) P-C4' energy: -34.022 flat angles C4'-P-C4' energy: -40.354 flat angles P-C4'-P energy: -17.646 tors. eta vs tors. theta energy: -39.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -454.542088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.542088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.542088 (E_RNA) where: Base-Base interactions energy: -302.723 where: short stacking energy: -129.731 Base-Backbone interact. energy: -0.690 local terms energy: -151.128838 where: bonds (distance) C4'-P energy: -32.979 bonds (distance) P-C4' energy: -35.689 flat angles C4'-P-C4' energy: -32.562 flat angles P-C4'-P energy: -16.583 tors. eta vs tors. theta energy: -33.315 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: 140 Temperature: 1.200000 Total energy: -466.594185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.594185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.594185 (E_RNA) where: Base-Base interactions energy: -316.411 where: short stacking energy: -127.480 Base-Backbone interact. energy: -0.101 local terms energy: -150.081736 where: bonds (distance) C4'-P energy: -31.357 bonds (distance) P-C4' energy: -38.222 flat angles C4'-P-C4' energy: -27.382 flat angles P-C4'-P energy: -23.966 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: 8, replica: 9 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -302.559211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.559211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.559211 (E_RNA) where: Base-Base interactions energy: -170.778 where: short stacking energy: -86.352 Base-Backbone interact. energy: -0.661 local terms energy: -131.120534 where: bonds (distance) C4'-P energy: -28.394 bonds (distance) P-C4' energy: -32.659 flat angles C4'-P-C4' energy: -34.649 flat angles P-C4'-P energy: -20.575 tors. eta vs tors. theta energy: -14.843 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: 140 Temperature: 1.300000 Total energy: -308.829536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.829536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.829536 (E_RNA) where: Base-Base interactions energy: -172.608 where: short stacking energy: -84.406 Base-Backbone interact. energy: -0.669 local terms energy: -135.552264 where: bonds (distance) C4'-P energy: -34.765 bonds (distance) P-C4' energy: -31.089 flat angles C4'-P-C4' energy: -36.587 flat angles P-C4'-P energy: -17.191 tors. eta vs tors. theta energy: -15.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -168.545152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.545152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.545152 (E_RNA) where: Base-Base interactions energy: -69.837 where: short stacking energy: -58.231 Base-Backbone interact. energy: 0.040 local terms energy: -98.748024 where: bonds (distance) C4'-P energy: -21.289 bonds (distance) P-C4' energy: -31.672 flat angles C4'-P-C4' energy: -27.467 flat angles P-C4'-P energy: -16.646 tors. eta vs tors. theta energy: -1.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -643.819039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.819039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.819039 (E_RNA) where: Base-Base interactions energy: -458.238 where: short stacking energy: -190.366 Base-Backbone interact. energy: 0.231 local terms energy: -185.812157 where: bonds (distance) C4'-P energy: -31.588 bonds (distance) P-C4' energy: -36.936 flat angles C4'-P-C4' energy: -37.557 flat angles P-C4'-P energy: -26.611 tors. eta vs tors. theta energy: -53.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -631.638602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.638602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.638602 (E_RNA) where: Base-Base interactions energy: -437.260 where: short stacking energy: -169.236 Base-Backbone interact. energy: -1.301 local terms energy: -193.077235 where: bonds (distance) C4'-P energy: -39.457 bonds (distance) P-C4' energy: -38.860 flat angles C4'-P-C4' energy: -37.486 flat angles P-C4'-P energy: -25.466 tors. eta vs tors. theta energy: -51.807 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: 4 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -571.817237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.817237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.817237 (E_RNA) where: Base-Base interactions energy: -380.348 where: short stacking energy: -157.658 Base-Backbone interact. energy: -0.495 local terms energy: -190.974079 where: bonds (distance) C4'-P energy: -35.241 bonds (distance) P-C4' energy: -38.947 flat angles C4'-P-C4' energy: -41.133 flat angles P-C4'-P energy: -25.906 tors. eta vs tors. theta energy: -49.747 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: 4, replica: 5 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -573.477351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.477351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.477351 (E_RNA) where: Base-Base interactions energy: -389.733 where: short stacking energy: -171.343 Base-Backbone interact. energy: -0.020 local terms energy: -183.724586 where: bonds (distance) C4'-P energy: -36.148 bonds (distance) P-C4' energy: -34.003 flat angles C4'-P-C4' energy: -38.562 flat angles P-C4'-P energy: -24.734 tors. eta vs tors. theta energy: -50.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -497.421876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.421876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.421876 (E_RNA) where: Base-Base interactions energy: -332.564 where: short stacking energy: -142.001 Base-Backbone interact. energy: -0.876 local terms energy: -163.981773 where: bonds (distance) C4'-P energy: -42.600 bonds (distance) P-C4' energy: -28.856 flat angles C4'-P-C4' energy: -40.509 flat angles P-C4'-P energy: -18.954 tors. eta vs tors. theta energy: -33.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -433.511155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.511155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.511155 (E_RNA) where: Base-Base interactions energy: -279.477 where: short stacking energy: -127.290 Base-Backbone interact. energy: -1.103 local terms energy: -152.930611 where: bonds (distance) C4'-P energy: -33.942 bonds (distance) P-C4' energy: -39.952 flat angles C4'-P-C4' energy: -24.387 flat angles P-C4'-P energy: -23.421 tors. eta vs tors. theta energy: -31.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -473.874894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.874894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.874894 (E_RNA) where: Base-Base interactions energy: -312.934 where: short stacking energy: -134.182 Base-Backbone interact. energy: -0.229 local terms energy: -160.711712 where: bonds (distance) C4'-P energy: -36.505 bonds (distance) P-C4' energy: -36.702 flat angles C4'-P-C4' energy: -31.994 flat angles P-C4'-P energy: -19.325 tors. eta vs tors. theta energy: -36.186 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: 7 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -325.093239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.093239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.093239 (E_RNA) where: Base-Base interactions energy: -190.574 where: short stacking energy: -77.880 Base-Backbone interact. energy: -0.505 local terms energy: -134.014845 where: bonds (distance) C4'-P energy: -35.065 bonds (distance) P-C4' energy: -32.049 flat angles C4'-P-C4' energy: -26.091 flat angles P-C4'-P energy: -22.633 tors. eta vs tors. theta energy: -18.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -283.678450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.678450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.678450 (E_RNA) where: Base-Base interactions energy: -176.607 where: short stacking energy: -90.776 Base-Backbone interact. energy: -2.736 local terms energy: -104.335261 where: bonds (distance) C4'-P energy: -27.419 bonds (distance) P-C4' energy: -26.239 flat angles C4'-P-C4' energy: -29.780 flat angles P-C4'-P energy: -10.623 tors. eta vs tors. theta energy: -10.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -169.389951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.389951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.389951 (E_RNA) where: Base-Base interactions energy: -84.517 where: short stacking energy: -70.239 Base-Backbone interact. energy: -2.803 local terms energy: -82.069948 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -32.927 flat angles C4'-P-C4' energy: -14.320 flat angles P-C4'-P energy: -12.843 tors. eta vs tors. theta energy: 5.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -650.457919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.457919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.457919 (E_RNA) where: Base-Base interactions energy: -450.018 where: short stacking energy: -189.052 Base-Backbone interact. energy: -0.882 local terms energy: -199.557466 where: bonds (distance) C4'-P energy: -33.306 bonds (distance) P-C4' energy: -40.771 flat angles C4'-P-C4' energy: -41.930 flat angles P-C4'-P energy: -28.025 tors. eta vs tors. theta energy: -55.526 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: 10 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -635.896871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.896871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.896871 (E_RNA) where: Base-Base interactions energy: -437.794 where: short stacking energy: -165.428 Base-Backbone interact. energy: -0.200 local terms energy: -197.902800 where: bonds (distance) C4'-P energy: -35.244 bonds (distance) P-C4' energy: -36.386 flat angles C4'-P-C4' energy: -44.233 flat angles P-C4'-P energy: -27.840 tors. eta vs tors. theta energy: -54.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -588.132769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.132769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.132769 (E_RNA) where: Base-Base interactions energy: -392.224 where: short stacking energy: -169.725 Base-Backbone interact. energy: -1.306 local terms energy: -194.602418 where: bonds (distance) C4'-P energy: -35.175 bonds (distance) P-C4' energy: -39.892 flat angles C4'-P-C4' energy: -44.092 flat angles P-C4'-P energy: -31.829 tors. eta vs tors. theta energy: -43.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -562.685737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.685737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.685737 (E_RNA) where: Base-Base interactions energy: -372.925 where: short stacking energy: -164.162 Base-Backbone interact. energy: -2.501 local terms energy: -187.259848 where: bonds (distance) C4'-P energy: -40.467 bonds (distance) P-C4' energy: -37.144 flat angles C4'-P-C4' energy: -41.463 flat angles P-C4'-P energy: -23.983 tors. eta vs tors. theta energy: -44.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -479.825436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.825436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.825436 (E_RNA) where: Base-Base interactions energy: -329.084 where: short stacking energy: -146.551 Base-Backbone interact. energy: -0.070 local terms energy: -150.671744 where: bonds (distance) C4'-P energy: -37.101 bonds (distance) P-C4' energy: -28.773 flat angles C4'-P-C4' energy: -29.602 flat angles P-C4'-P energy: -23.167 tors. eta vs tors. theta energy: -32.029 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: 6, replica: 1 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -395.657156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.657156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.657156 (E_RNA) where: Base-Base interactions energy: -248.982 where: short stacking energy: -108.658 Base-Backbone interact. energy: -2.125 local terms energy: -144.549677 where: bonds (distance) C4'-P energy: -30.782 bonds (distance) P-C4' energy: -31.250 flat angles C4'-P-C4' energy: -40.665 flat angles P-C4'-P energy: -25.360 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: 7, replica: 2 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -488.144733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.144733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.144733 (E_RNA) where: Base-Base interactions energy: -332.631 where: short stacking energy: -143.406 Base-Backbone interact. energy: 0.505 local terms energy: -156.018639 where: bonds (distance) C4'-P energy: -32.547 bonds (distance) P-C4' energy: -27.143 flat angles C4'-P-C4' energy: -36.186 flat angles P-C4'-P energy: -19.108 tors. eta vs tors. theta energy: -41.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -326.844345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.844345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.844345 (E_RNA) where: Base-Base interactions energy: -193.889 where: short stacking energy: -79.664 Base-Backbone interact. energy: -0.865 local terms energy: -132.090946 where: bonds (distance) C4'-P energy: -30.525 bonds (distance) P-C4' energy: -34.737 flat angles C4'-P-C4' energy: -24.069 flat angles P-C4'-P energy: -20.929 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: 9, replica: 9 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -256.665941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.665941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.665941 (E_RNA) where: Base-Base interactions energy: -131.900 where: short stacking energy: -74.899 Base-Backbone interact. energy: 0.770 local terms energy: -125.536390 where: bonds (distance) C4'-P energy: -33.291 bonds (distance) P-C4' energy: -35.922 flat angles C4'-P-C4' energy: -29.533 flat angles P-C4'-P energy: -19.345 tors. eta vs tors. theta energy: -7.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -163.418166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.418166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.418166 (E_RNA) where: Base-Base interactions energy: -52.097 where: short stacking energy: -49.499 Base-Backbone interact. energy: 2.246 local terms energy: -113.567219 where: bonds (distance) C4'-P energy: -35.116 bonds (distance) P-C4' energy: -30.711 flat angles C4'-P-C4' energy: -30.286 flat angles P-C4'-P energy: -15.970 tors. eta vs tors. theta energy: -1.484 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: 1, replica: 3 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -642.922729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.922729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.922729 (E_RNA) where: Base-Base interactions energy: -451.982 where: short stacking energy: -185.736 Base-Backbone interact. energy: -0.377 local terms energy: -190.563666 where: bonds (distance) C4'-P energy: -32.190 bonds (distance) P-C4' energy: -38.199 flat angles C4'-P-C4' energy: -43.986 flat angles P-C4'-P energy: -23.704 tors. eta vs tors. theta energy: -52.484 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: 2, replica: 10 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -614.109391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.109391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.109391 (E_RNA) where: Base-Base interactions energy: -422.158 where: short stacking energy: -170.864 Base-Backbone interact. energy: -1.529 local terms energy: -190.422761 where: bonds (distance) C4'-P energy: -37.526 bonds (distance) P-C4' energy: -36.764 flat angles C4'-P-C4' energy: -40.329 flat angles P-C4'-P energy: -24.700 tors. eta vs tors. theta energy: -51.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -587.976575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.976575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.976575 (E_RNA) where: Base-Base interactions energy: -409.847 where: short stacking energy: -159.478 Base-Backbone interact. energy: -0.748 local terms energy: -177.382346 where: bonds (distance) C4'-P energy: -29.411 bonds (distance) P-C4' energy: -34.663 flat angles C4'-P-C4' energy: -41.745 flat angles P-C4'-P energy: -22.295 tors. eta vs tors. theta energy: -49.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -480.460463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.460463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.460463 (E_RNA) where: Base-Base interactions energy: -332.776 where: short stacking energy: -138.544 Base-Backbone interact. energy: -0.569 local terms energy: -147.115532 where: bonds (distance) C4'-P energy: -30.186 bonds (distance) P-C4' energy: -31.086 flat angles C4'-P-C4' energy: -33.778 flat angles P-C4'-P energy: -17.731 tors. eta vs tors. theta energy: -34.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -558.557939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.557939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.557939 (E_RNA) where: Base-Base interactions energy: -376.769 where: short stacking energy: -157.219 Base-Backbone interact. energy: -0.991 local terms energy: -180.798396 where: bonds (distance) C4'-P energy: -35.638 bonds (distance) P-C4' energy: -33.892 flat angles C4'-P-C4' energy: -34.593 flat angles P-C4'-P energy: -29.240 tors. eta vs tors. theta energy: -47.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -475.487145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.487145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.487145 (E_RNA) where: Base-Base interactions energy: -305.026 where: short stacking energy: -132.302 Base-Backbone interact. energy: -0.269 local terms energy: -170.191490 where: bonds (distance) C4'-P energy: -37.048 bonds (distance) P-C4' energy: -40.157 flat angles C4'-P-C4' energy: -36.667 flat angles P-C4'-P energy: -14.848 tors. eta vs tors. theta energy: -41.471 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: 1 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -421.181487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.181487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.181487 (E_RNA) where: Base-Base interactions energy: -290.042 where: short stacking energy: -110.542 Base-Backbone interact. energy: 0.232 local terms energy: -131.371194 where: bonds (distance) C4'-P energy: -40.298 bonds (distance) P-C4' energy: -31.971 flat angles C4'-P-C4' energy: -33.358 flat angles P-C4'-P energy: -10.058 tors. eta vs tors. theta energy: -15.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -351.579186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.579186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.579186 (E_RNA) where: Base-Base interactions energy: -218.204 where: short stacking energy: -107.617 Base-Backbone interact. energy: -0.458 local terms energy: -132.917008 where: bonds (distance) C4'-P energy: -18.157 bonds (distance) P-C4' energy: -33.551 flat angles C4'-P-C4' energy: -33.234 flat angles P-C4'-P energy: -18.236 tors. eta vs tors. theta energy: -29.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -247.971252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.971252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.971252 (E_RNA) where: Base-Base interactions energy: -131.634 where: short stacking energy: -66.038 Base-Backbone interact. energy: 0.799 local terms energy: -117.136784 where: bonds (distance) C4'-P energy: -35.977 bonds (distance) P-C4' energy: -33.438 flat angles C4'-P-C4' energy: -31.299 flat angles P-C4'-P energy: -19.431 tors. eta vs tors. theta energy: 3.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -163.975493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.975493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.975493 (E_RNA) where: Base-Base interactions energy: -57.301 where: short stacking energy: -43.824 Base-Backbone interact. energy: -0.281 local terms energy: -106.393740 where: bonds (distance) C4'-P energy: -34.868 bonds (distance) P-C4' energy: -37.571 flat angles C4'-P-C4' energy: -25.805 flat angles P-C4'-P energy: -14.340 tors. eta vs tors. theta energy: 6.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -652.347799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.347799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.347799 (E_RNA) where: Base-Base interactions energy: -458.063 where: short stacking energy: -180.291 Base-Backbone interact. energy: -1.708 local terms energy: -192.576405 where: bonds (distance) C4'-P energy: -39.269 bonds (distance) P-C4' energy: -33.208 flat angles C4'-P-C4' energy: -40.499 flat angles P-C4'-P energy: -29.209 tors. eta vs tors. theta energy: -50.391 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: 2, replica: 10 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -641.040117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.040117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.040117 (E_RNA) where: Base-Base interactions energy: -434.471 where: short stacking energy: -179.924 Base-Backbone interact. energy: -1.661 local terms energy: -204.908208 where: bonds (distance) C4'-P energy: -44.415 bonds (distance) P-C4' energy: -39.414 flat angles C4'-P-C4' energy: -42.159 flat angles P-C4'-P energy: -28.444 tors. eta vs tors. theta energy: -50.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -568.411682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.411682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.411682 (E_RNA) where: Base-Base interactions energy: -373.583 where: short stacking energy: -166.997 Base-Backbone interact. energy: -0.313 local terms energy: -194.514876 where: bonds (distance) C4'-P energy: -33.504 bonds (distance) P-C4' energy: -40.807 flat angles C4'-P-C4' energy: -38.296 flat angles P-C4'-P energy: -26.864 tors. eta vs tors. theta energy: -55.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -516.145168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.145168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.145168 (E_RNA) where: Base-Base interactions energy: -337.050 where: short stacking energy: -146.162 Base-Backbone interact. energy: -0.200 local terms energy: -178.894657 where: bonds (distance) C4'-P energy: -37.339 bonds (distance) P-C4' energy: -34.492 flat angles C4'-P-C4' energy: -43.001 flat angles P-C4'-P energy: -29.497 tors. eta vs tors. theta energy: -34.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -543.686730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.686730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.686730 (E_RNA) where: Base-Base interactions energy: -367.085 where: short stacking energy: -158.107 Base-Backbone interact. energy: -0.729 local terms energy: -175.873274 where: bonds (distance) C4'-P energy: -36.079 bonds (distance) P-C4' energy: -34.893 flat angles C4'-P-C4' energy: -42.375 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -41.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -490.486884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.486884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.486884 (E_RNA) where: Base-Base interactions energy: -317.243 where: short stacking energy: -141.989 Base-Backbone interact. energy: -0.251 local terms energy: -172.992971 where: bonds (distance) C4'-P energy: -40.619 bonds (distance) P-C4' energy: -36.107 flat angles C4'-P-C4' energy: -36.401 flat angles P-C4'-P energy: -17.927 tors. eta vs tors. theta energy: -41.939 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: 1 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -416.368217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.368217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.368217 (E_RNA) where: Base-Base interactions energy: -280.741 where: short stacking energy: -117.899 Base-Backbone interact. energy: 6.365 local terms energy: -141.993071 where: bonds (distance) C4'-P energy: -34.157 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -34.907 flat angles P-C4'-P energy: -20.267 tors. eta vs tors. theta energy: -24.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -349.171281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.171281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.171281 (E_RNA) where: Base-Base interactions energy: -222.483 where: short stacking energy: -107.596 Base-Backbone interact. energy: -1.155 local terms energy: -125.533264 where: bonds (distance) C4'-P energy: -36.139 bonds (distance) P-C4' energy: -27.618 flat angles C4'-P-C4' energy: -33.431 flat angles P-C4'-P energy: -11.589 tors. eta vs tors. theta energy: -16.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -250.883719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.883719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.883719 (E_RNA) where: Base-Base interactions energy: -139.118 where: short stacking energy: -62.720 Base-Backbone interact. energy: -0.638 local terms energy: -111.128327 where: bonds (distance) C4'-P energy: -27.156 bonds (distance) P-C4' energy: -35.458 flat angles C4'-P-C4' energy: -26.766 flat angles P-C4'-P energy: -17.682 tors. eta vs tors. theta energy: -4.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -162.376189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.376189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.376189 (E_RNA) where: Base-Base interactions energy: -61.072 where: short stacking energy: -52.530 Base-Backbone interact. energy: 2.085 local terms energy: -103.389854 where: bonds (distance) C4'-P energy: -25.139 bonds (distance) P-C4' energy: -30.907 flat angles C4'-P-C4' energy: -28.665 flat angles P-C4'-P energy: -22.013 tors. eta vs tors. theta energy: 3.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -652.063280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.063280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.063280 (E_RNA) where: Base-Base interactions energy: -449.253 where: short stacking energy: -180.157 Base-Backbone interact. energy: -0.164 local terms energy: -202.645899 where: bonds (distance) C4'-P energy: -39.939 bonds (distance) P-C4' energy: -37.420 flat angles C4'-P-C4' energy: -44.232 flat angles P-C4'-P energy: -27.620 tors. eta vs tors. theta energy: -53.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -649.546947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.546947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.546947 (E_RNA) where: Base-Base interactions energy: -451.358 where: short stacking energy: -181.206 Base-Backbone interact. energy: 2.267 local terms energy: -200.456529 where: bonds (distance) C4'-P energy: -39.387 bonds (distance) P-C4' energy: -40.730 flat angles C4'-P-C4' energy: -37.165 flat angles P-C4'-P energy: -30.877 tors. eta vs tors. theta energy: -52.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -565.992120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.992120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.992120 (E_RNA) where: Base-Base interactions energy: -380.700 where: short stacking energy: -161.153 Base-Backbone interact. energy: -0.976 local terms energy: -184.316648 where: bonds (distance) C4'-P energy: -34.761 bonds (distance) P-C4' energy: -33.091 flat angles C4'-P-C4' energy: -42.673 flat angles P-C4'-P energy: -25.380 tors. eta vs tors. theta energy: -48.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -569.222273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.222273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.222273 (E_RNA) where: Base-Base interactions energy: -379.323 where: short stacking energy: -153.117 Base-Backbone interact. energy: -1.180 local terms energy: -188.718441 where: bonds (distance) C4'-P energy: -34.681 bonds (distance) P-C4' energy: -35.961 flat angles C4'-P-C4' energy: -46.448 flat angles P-C4'-P energy: -26.833 tors. eta vs tors. theta energy: -44.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -483.799453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.799453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.799453 (E_RNA) where: Base-Base interactions energy: -326.045 where: short stacking energy: -149.139 Base-Backbone interact. energy: 1.482 local terms energy: -159.237070 where: bonds (distance) C4'-P energy: -35.027 bonds (distance) P-C4' energy: -42.091 flat angles C4'-P-C4' energy: -33.428 flat angles P-C4'-P energy: -14.263 tors. eta vs tors. theta energy: -34.428 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: 2 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -497.795308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.795308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.795308 (E_RNA) where: Base-Base interactions energy: -326.176 where: short stacking energy: -133.406 Base-Backbone interact. energy: -1.310 local terms energy: -170.309507 where: bonds (distance) C4'-P energy: -37.261 bonds (distance) P-C4' energy: -36.022 flat angles C4'-P-C4' energy: -32.325 flat angles P-C4'-P energy: -24.777 tors. eta vs tors. theta energy: -39.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -415.282652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.282652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.282652 (E_RNA) where: Base-Base interactions energy: -265.644 where: short stacking energy: -103.515 Base-Backbone interact. energy: -2.585 local terms energy: -147.053624 where: bonds (distance) C4'-P energy: -28.531 bonds (distance) P-C4' energy: -33.119 flat angles C4'-P-C4' energy: -42.549 flat angles P-C4'-P energy: -16.380 tors. eta vs tors. theta energy: -26.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -327.003909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.003909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.003909 (E_RNA) where: Base-Base interactions energy: -210.648 where: short stacking energy: -89.358 Base-Backbone interact. energy: 3.921 local terms energy: -120.276501 where: bonds (distance) C4'-P energy: -39.949 bonds (distance) P-C4' energy: -22.896 flat angles C4'-P-C4' energy: -33.576 flat angles P-C4'-P energy: -11.980 tors. eta vs tors. theta energy: -11.875 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: 9 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -261.393224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.393224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.393224 (E_RNA) where: Base-Base interactions energy: -138.065 where: short stacking energy: -77.740 Base-Backbone interact. energy: 0.188 local terms energy: -123.515801 where: bonds (distance) C4'-P energy: -25.603 bonds (distance) P-C4' energy: -29.355 flat angles C4'-P-C4' energy: -38.575 flat angles P-C4'-P energy: -23.458 tors. eta vs tors. theta energy: -6.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -216.396325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.396325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.396325 (E_RNA) where: Base-Base interactions energy: -94.258 where: short stacking energy: -54.725 Base-Backbone interact. energy: -0.496 local terms energy: -121.642952 where: bonds (distance) C4'-P energy: -35.515 bonds (distance) P-C4' energy: -41.757 flat angles C4'-P-C4' energy: -34.233 flat angles P-C4'-P energy: -9.990 tors. eta vs tors. theta energy: -0.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -653.548033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.548033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.548033 (E_RNA) where: Base-Base interactions energy: -459.854 where: short stacking energy: -188.896 Base-Backbone interact. energy: -0.498 local terms energy: -193.195939 where: bonds (distance) C4'-P energy: -35.621 bonds (distance) P-C4' energy: -38.731 flat angles C4'-P-C4' energy: -39.954 flat angles P-C4'-P energy: -26.059 tors. eta vs tors. theta energy: -52.832 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: 2, replica: 10 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -642.937552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.937552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.937552 (E_RNA) where: Base-Base interactions energy: -446.680 where: short stacking energy: -173.228 Base-Backbone interact. energy: -0.757 local terms energy: -195.500424 where: bonds (distance) C4'-P energy: -38.020 bonds (distance) P-C4' energy: -34.584 flat angles C4'-P-C4' energy: -36.563 flat angles P-C4'-P energy: -31.201 tors. eta vs tors. theta energy: -55.133 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: 4 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -572.531361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.531361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.531361 (E_RNA) where: Base-Base interactions energy: -386.949 where: short stacking energy: -157.189 Base-Backbone interact. energy: 0.032 local terms energy: -185.614379 where: bonds (distance) C4'-P energy: -32.801 bonds (distance) P-C4' energy: -39.501 flat angles C4'-P-C4' energy: -40.524 flat angles P-C4'-P energy: -28.075 tors. eta vs tors. theta energy: -44.714 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: 4, replica: 5 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -562.742374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.742374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.742374 (E_RNA) where: Base-Base interactions energy: -380.055 where: short stacking energy: -153.021 Base-Backbone interact. energy: 0.982 local terms energy: -183.669596 where: bonds (distance) C4'-P energy: -32.182 bonds (distance) P-C4' energy: -36.349 flat angles C4'-P-C4' energy: -42.107 flat angles P-C4'-P energy: -29.279 tors. eta vs tors. theta energy: -43.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -501.180402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.180402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.180402 (E_RNA) where: Base-Base interactions energy: -332.947 where: short stacking energy: -137.156 Base-Backbone interact. energy: -0.324 local terms energy: -167.910147 where: bonds (distance) C4'-P energy: -33.459 bonds (distance) P-C4' energy: -39.229 flat angles C4'-P-C4' energy: -35.544 flat angles P-C4'-P energy: -18.993 tors. eta vs tors. theta energy: -40.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -478.606838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.606838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.606838 (E_RNA) where: Base-Base interactions energy: -314.573 where: short stacking energy: -125.998 Base-Backbone interact. energy: -0.109 local terms energy: -163.924701 where: bonds (distance) C4'-P energy: -38.704 bonds (distance) P-C4' energy: -30.421 flat angles C4'-P-C4' energy: -37.073 flat angles P-C4'-P energy: -25.344 tors. eta vs tors. theta energy: -32.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -428.189109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.189109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.189109 (E_RNA) where: Base-Base interactions energy: -298.397 where: short stacking energy: -125.436 Base-Backbone interact. energy: 5.014 local terms energy: -134.806669 where: bonds (distance) C4'-P energy: -19.278 bonds (distance) P-C4' energy: -40.636 flat angles C4'-P-C4' energy: -33.322 flat angles P-C4'-P energy: -19.347 tors. eta vs tors. theta energy: -22.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -330.693330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.693330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.693330 (E_RNA) where: Base-Base interactions energy: -198.855 where: short stacking energy: -91.377 Base-Backbone interact. energy: -0.834 local terms energy: -131.005200 where: bonds (distance) C4'-P energy: -30.413 bonds (distance) P-C4' energy: -35.235 flat angles C4'-P-C4' energy: -31.155 flat angles P-C4'-P energy: -23.553 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: 8 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -231.666486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.666486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.666486 (E_RNA) where: Base-Base interactions energy: -115.362 where: short stacking energy: -71.819 Base-Backbone interact. energy: 0.384 local terms energy: -116.688137 where: bonds (distance) C4'-P energy: -24.381 bonds (distance) P-C4' energy: -30.104 flat angles C4'-P-C4' energy: -36.595 flat angles P-C4'-P energy: -20.238 tors. eta vs tors. theta energy: -5.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -238.920969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.920969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.920969 (E_RNA) where: Base-Base interactions energy: -125.874 where: short stacking energy: -68.553 Base-Backbone interact. energy: -0.726 local terms energy: -112.321134 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -31.904 flat angles C4'-P-C4' energy: -29.730 flat angles P-C4'-P energy: -17.978 tors. eta vs tors. theta energy: -9.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -658.193754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.193754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.193754 (E_RNA) where: Base-Base interactions energy: -455.012 where: short stacking energy: -188.861 Base-Backbone interact. energy: 1.074 local terms energy: -204.256454 where: bonds (distance) C4'-P energy: -36.482 bonds (distance) P-C4' energy: -40.839 flat angles C4'-P-C4' energy: -41.368 flat angles P-C4'-P energy: -29.932 tors. eta vs tors. theta energy: -55.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -622.141040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.141040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.141040 (E_RNA) where: Base-Base interactions energy: -426.664 where: short stacking energy: -170.044 Base-Backbone interact. energy: -1.901 local terms energy: -193.575521 where: bonds (distance) C4'-P energy: -36.046 bonds (distance) P-C4' energy: -36.247 flat angles C4'-P-C4' energy: -39.629 flat angles P-C4'-P energy: -34.242 tors. eta vs tors. theta energy: -47.411 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: 4 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -582.585250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.585250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.585250 (E_RNA) where: Base-Base interactions energy: -406.536 where: short stacking energy: -150.987 Base-Backbone interact. energy: -0.695 local terms energy: -175.353537 where: bonds (distance) C4'-P energy: -31.841 bonds (distance) P-C4' energy: -36.781 flat angles C4'-P-C4' energy: -42.023 flat angles P-C4'-P energy: -26.383 tors. eta vs tors. theta energy: -38.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -550.353612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.353612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.353612 (E_RNA) where: Base-Base interactions energy: -361.670 where: short stacking energy: -162.769 Base-Backbone interact. energy: -0.744 local terms energy: -187.939942 where: bonds (distance) C4'-P energy: -41.020 bonds (distance) P-C4' energy: -36.907 flat angles C4'-P-C4' energy: -30.328 flat angles P-C4'-P energy: -26.031 tors. eta vs tors. theta energy: -53.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -497.299360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.299360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.299360 (E_RNA) where: Base-Base interactions energy: -338.582 where: short stacking energy: -133.876 Base-Backbone interact. energy: -0.778 local terms energy: -157.939205 where: bonds (distance) C4'-P energy: -24.199 bonds (distance) P-C4' energy: -39.586 flat angles C4'-P-C4' energy: -31.784 flat angles P-C4'-P energy: -21.085 tors. eta vs tors. theta energy: -41.284 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: 6, replica: 6 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -458.360121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.360121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.360121 (E_RNA) where: Base-Base interactions energy: -305.961 where: short stacking energy: -133.680 Base-Backbone interact. energy: -0.048 local terms energy: -152.351065 where: bonds (distance) C4'-P energy: -33.977 bonds (distance) P-C4' energy: -36.096 flat angles C4'-P-C4' energy: -30.764 flat angles P-C4'-P energy: -22.121 tors. eta vs tors. theta energy: -29.394 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: 1 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -417.771709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.771709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.771709 (E_RNA) where: Base-Base interactions energy: -272.216 where: short stacking energy: -114.166 Base-Backbone interact. energy: -0.259 local terms energy: -145.297075 where: bonds (distance) C4'-P energy: -27.937 bonds (distance) P-C4' energy: -41.911 flat angles C4'-P-C4' energy: -32.153 flat angles P-C4'-P energy: -18.350 tors. eta vs tors. theta energy: -24.946 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: 147 Temperature: 1.250000 Total energy: -347.657770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.657770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.657770 (E_RNA) where: Base-Base interactions energy: -215.868 where: short stacking energy: -111.935 Base-Backbone interact. energy: 0.694 local terms energy: -132.483122 where: bonds (distance) C4'-P energy: -24.404 bonds (distance) P-C4' energy: -30.935 flat angles C4'-P-C4' energy: -34.350 flat angles P-C4'-P energy: -18.158 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: 8 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -273.780109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.780109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.780109 (E_RNA) where: Base-Base interactions energy: -157.546 where: short stacking energy: -82.875 Base-Backbone interact. energy: -0.266 local terms energy: -115.967976 where: bonds (distance) C4'-P energy: -29.919 bonds (distance) P-C4' energy: -33.624 flat angles C4'-P-C4' energy: -37.476 flat angles P-C4'-P energy: -9.368 tors. eta vs tors. theta energy: -5.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -236.379447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.379447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.379447 (E_RNA) where: Base-Base interactions energy: -126.862 where: short stacking energy: -69.947 Base-Backbone interact. energy: 0.015 local terms energy: -109.532259 where: bonds (distance) C4'-P energy: -24.121 bonds (distance) P-C4' energy: -35.159 flat angles C4'-P-C4' energy: -28.569 flat angles P-C4'-P energy: -11.230 tors. eta vs tors. theta energy: -10.453 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: 3 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -656.051910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.051910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.051910 (E_RNA) where: Base-Base interactions energy: -462.238 where: short stacking energy: -193.351 Base-Backbone interact. energy: -1.365 local terms energy: -192.448805 where: bonds (distance) C4'-P energy: -34.057 bonds (distance) P-C4' energy: -35.281 flat angles C4'-P-C4' energy: -45.796 flat angles P-C4'-P energy: -28.217 tors. eta vs tors. theta energy: -49.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -620.862450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.862450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.862450 (E_RNA) where: Base-Base interactions energy: -429.287 where: short stacking energy: -175.236 Base-Backbone interact. energy: -0.104 local terms energy: -191.471568 where: bonds (distance) C4'-P energy: -36.979 bonds (distance) P-C4' energy: -38.065 flat angles C4'-P-C4' energy: -35.642 flat angles P-C4'-P energy: -30.230 tors. eta vs tors. theta energy: -50.555 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: 4 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -580.788722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.788722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.788722 (E_RNA) where: Base-Base interactions energy: -411.786 where: short stacking energy: -154.047 Base-Backbone interact. energy: -0.587 local terms energy: -168.415830 where: bonds (distance) C4'-P energy: -34.218 bonds (distance) P-C4' energy: -35.108 flat angles C4'-P-C4' energy: -38.763 flat angles P-C4'-P energy: -18.136 tors. eta vs tors. theta energy: -42.191 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: 4, replica: 5 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -556.913754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.913754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.913754 (E_RNA) where: Base-Base interactions energy: -373.115 where: short stacking energy: -153.889 Base-Backbone interact. energy: -0.368 local terms energy: -183.430818 where: bonds (distance) C4'-P energy: -39.208 bonds (distance) P-C4' energy: -32.318 flat angles C4'-P-C4' energy: -34.599 flat angles P-C4'-P energy: -26.007 tors. eta vs tors. theta energy: -51.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -497.544209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.544209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.544209 (E_RNA) where: Base-Base interactions energy: -318.946 where: short stacking energy: -135.424 Base-Backbone interact. energy: -1.141 local terms energy: -177.457225 where: bonds (distance) C4'-P energy: -41.479 bonds (distance) P-C4' energy: -36.174 flat angles C4'-P-C4' energy: -40.591 flat angles P-C4'-P energy: -21.735 tors. eta vs tors. theta energy: -37.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -472.283066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.283066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.283066 (E_RNA) where: Base-Base interactions energy: -326.884 where: short stacking energy: -126.179 Base-Backbone interact. energy: -0.660 local terms energy: -144.739013 where: bonds (distance) C4'-P energy: -33.097 bonds (distance) P-C4' energy: -26.340 flat angles C4'-P-C4' energy: -42.670 flat angles P-C4'-P energy: -15.150 tors. eta vs tors. theta energy: -27.482 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: 7, replica: 7 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -399.312712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.312712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.312712 (E_RNA) where: Base-Base interactions energy: -245.798 where: short stacking energy: -120.833 Base-Backbone interact. energy: -0.947 local terms energy: -152.567998 where: bonds (distance) C4'-P energy: -35.130 bonds (distance) P-C4' energy: -27.474 flat angles C4'-P-C4' energy: -35.115 flat angles P-C4'-P energy: -22.421 tors. eta vs tors. theta energy: -32.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -383.943265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.943265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.943265 (E_RNA) where: Base-Base interactions energy: -236.639 where: short stacking energy: -116.531 Base-Backbone interact. energy: -0.066 local terms energy: -147.238177 where: bonds (distance) C4'-P energy: -30.319 bonds (distance) P-C4' energy: -32.499 flat angles C4'-P-C4' energy: -28.078 flat angles P-C4'-P energy: -24.917 tors. eta vs tors. theta energy: -31.425 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: 9 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -260.822276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.822276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.822276 (E_RNA) where: Base-Base interactions energy: -147.489 where: short stacking energy: -77.420 Base-Backbone interact. energy: -0.928 local terms energy: -112.405361 where: bonds (distance) C4'-P energy: -35.870 bonds (distance) P-C4' energy: -23.801 flat angles C4'-P-C4' energy: -22.937 flat angles P-C4'-P energy: -26.217 tors. eta vs tors. theta energy: -3.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -298.670421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.670421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.670421 (E_RNA) where: Base-Base interactions energy: -173.306 where: short stacking energy: -94.112 Base-Backbone interact. energy: 0.903 local terms energy: -126.267475 where: bonds (distance) C4'-P energy: -30.554 bonds (distance) P-C4' energy: -24.552 flat angles C4'-P-C4' energy: -29.273 flat angles P-C4'-P energy: -26.513 tors. eta vs tors. theta energy: -15.375 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: 3 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -648.435732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.435732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.435732 (E_RNA) where: Base-Base interactions energy: -446.501 where: short stacking energy: -190.646 Base-Backbone interact. energy: -1.876 local terms energy: -200.059481 where: bonds (distance) C4'-P energy: -35.042 bonds (distance) P-C4' energy: -36.264 flat angles C4'-P-C4' energy: -42.507 flat angles P-C4'-P energy: -28.433 tors. eta vs tors. theta energy: -57.813 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: 10 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -614.678546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.678546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.678546 (E_RNA) where: Base-Base interactions energy: -426.650 where: short stacking energy: -169.703 Base-Backbone interact. energy: 5.350 local terms energy: -193.378799 where: bonds (distance) C4'-P energy: -34.241 bonds (distance) P-C4' energy: -36.392 flat angles C4'-P-C4' energy: -39.678 flat angles P-C4'-P energy: -32.845 tors. eta vs tors. theta energy: -50.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -576.614772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.614772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.614772 (E_RNA) where: Base-Base interactions energy: -398.424 where: short stacking energy: -155.824 Base-Backbone interact. energy: -1.079 local terms energy: -177.111581 where: bonds (distance) C4'-P energy: -34.655 bonds (distance) P-C4' energy: -34.331 flat angles C4'-P-C4' energy: -40.748 flat angles P-C4'-P energy: -27.976 tors. eta vs tors. theta energy: -39.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -526.668635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.668635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.668635 (E_RNA) where: Base-Base interactions energy: -353.637 where: short stacking energy: -165.546 Base-Backbone interact. energy: -0.903 local terms energy: -172.129199 where: bonds (distance) C4'-P energy: -28.706 bonds (distance) P-C4' energy: -33.273 flat angles C4'-P-C4' energy: -34.954 flat angles P-C4'-P energy: -27.875 tors. eta vs tors. theta energy: -47.321 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: 5 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -556.181643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.181643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.181643 (E_RNA) where: Base-Base interactions energy: -366.097 where: short stacking energy: -162.322 Base-Backbone interact. energy: 1.521 local terms energy: -191.605110 where: bonds (distance) C4'-P energy: -33.140 bonds (distance) P-C4' energy: -32.068 flat angles C4'-P-C4' energy: -44.655 flat angles P-C4'-P energy: -28.447 tors. eta vs tors. theta energy: -53.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -475.007017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.007017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.007017 (E_RNA) where: Base-Base interactions energy: -295.391 where: short stacking energy: -126.896 Base-Backbone interact. energy: -0.383 local terms energy: -179.232568 where: bonds (distance) C4'-P energy: -36.206 bonds (distance) P-C4' energy: -39.114 flat angles C4'-P-C4' energy: -39.024 flat angles P-C4'-P energy: -25.726 tors. eta vs tors. theta energy: -39.163 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: 7 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -424.295584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.295584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.295584 (E_RNA) where: Base-Base interactions energy: -261.906 where: short stacking energy: -130.586 Base-Backbone interact. energy: -0.123 local terms energy: -162.266354 where: bonds (distance) C4'-P energy: -36.831 bonds (distance) P-C4' energy: -25.407 flat angles C4'-P-C4' energy: -43.513 flat angles P-C4'-P energy: -19.290 tors. eta vs tors. theta energy: -37.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -326.980381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.980381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.980381 (E_RNA) where: Base-Base interactions energy: -202.229 where: short stacking energy: -88.636 Base-Backbone interact. energy: -0.742 local terms energy: -124.008512 where: bonds (distance) C4'-P energy: -31.645 bonds (distance) P-C4' energy: -34.642 flat angles C4'-P-C4' energy: -29.657 flat angles P-C4'-P energy: -10.255 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: 9, replica: 9 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -285.020424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.020424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.020424 (E_RNA) where: Base-Base interactions energy: -171.198 where: short stacking energy: -82.430 Base-Backbone interact. energy: 0.850 local terms energy: -114.673183 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -35.575 flat angles C4'-P-C4' energy: -23.560 flat angles P-C4'-P energy: -15.369 tors. eta vs tors. theta energy: -13.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -275.379904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.379904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.379904 (E_RNA) where: Base-Base interactions energy: -147.972 where: short stacking energy: -80.227 Base-Backbone interact. energy: -0.950 local terms energy: -126.457729 where: bonds (distance) C4'-P energy: -30.406 bonds (distance) P-C4' energy: -32.869 flat angles C4'-P-C4' energy: -30.135 flat angles P-C4'-P energy: -16.837 tors. eta vs tors. theta energy: -16.211 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: 3 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -645.394282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.394282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.394282 (E_RNA) where: Base-Base interactions energy: -440.553 where: short stacking energy: -185.470 Base-Backbone interact. energy: -0.322 local terms energy: -204.520090 where: bonds (distance) C4'-P energy: -35.772 bonds (distance) P-C4' energy: -37.932 flat angles C4'-P-C4' energy: -42.339 flat angles P-C4'-P energy: -30.193 tors. eta vs tors. theta energy: -58.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -627.859076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.859076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.859076 (E_RNA) where: Base-Base interactions energy: -437.489 where: short stacking energy: -166.323 Base-Backbone interact. energy: 0.870 local terms energy: -191.240208 where: bonds (distance) C4'-P energy: -39.972 bonds (distance) P-C4' energy: -40.984 flat angles C4'-P-C4' energy: -40.286 flat angles P-C4'-P energy: -20.111 tors. eta vs tors. theta energy: -49.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -582.323128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.323128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.323128 (E_RNA) where: Base-Base interactions energy: -398.352 where: short stacking energy: -162.768 Base-Backbone interact. energy: -1.281 local terms energy: -182.690115 where: bonds (distance) C4'-P energy: -31.063 bonds (distance) P-C4' energy: -36.011 flat angles C4'-P-C4' energy: -41.536 flat angles P-C4'-P energy: -28.268 tors. eta vs tors. theta energy: -45.812 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: 4, replica: 2 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -539.170525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.170525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.170525 (E_RNA) where: Base-Base interactions energy: -348.384 where: short stacking energy: -155.417 Base-Backbone interact. energy: 0.452 local terms energy: -191.238897 where: bonds (distance) C4'-P energy: -40.320 bonds (distance) P-C4' energy: -32.763 flat angles C4'-P-C4' energy: -39.077 flat angles P-C4'-P energy: -27.057 tors. eta vs tors. theta energy: -52.022 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: 5 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -548.606468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.606468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.606468 (E_RNA) where: Base-Base interactions energy: -372.310 where: short stacking energy: -156.584 Base-Backbone interact. energy: 0.420 local terms energy: -176.716209 where: bonds (distance) C4'-P energy: -34.778 bonds (distance) P-C4' energy: -38.626 flat angles C4'-P-C4' energy: -34.864 flat angles P-C4'-P energy: -15.676 tors. eta vs tors. theta energy: -52.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -470.344714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.344714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.344714 (E_RNA) where: Base-Base interactions energy: -311.564 where: short stacking energy: -135.253 Base-Backbone interact. energy: -2.034 local terms energy: -156.745896 where: bonds (distance) C4'-P energy: -39.053 bonds (distance) P-C4' energy: -35.144 flat angles C4'-P-C4' energy: -26.463 flat angles P-C4'-P energy: -20.234 tors. eta vs tors. theta energy: -35.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -432.802158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.802158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.802158 (E_RNA) where: Base-Base interactions energy: -266.157 where: short stacking energy: -128.396 Base-Backbone interact. energy: -1.281 local terms energy: -165.364388 where: bonds (distance) C4'-P energy: -34.477 bonds (distance) P-C4' energy: -40.790 flat angles C4'-P-C4' energy: -38.428 flat angles P-C4'-P energy: -22.146 tors. eta vs tors. theta energy: -29.524 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: 1 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -278.646848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.646848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.646848 (E_RNA) where: Base-Base interactions energy: -159.066 where: short stacking energy: -92.395 Base-Backbone interact. energy: -2.852 local terms energy: -116.728993 where: bonds (distance) C4'-P energy: -30.909 bonds (distance) P-C4' energy: -31.775 flat angles C4'-P-C4' energy: -25.298 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -6.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -317.373946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.373946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.373946 (E_RNA) where: Base-Base interactions energy: -201.577 where: short stacking energy: -99.393 Base-Backbone interact. energy: -2.151 local terms energy: -113.646473 where: bonds (distance) C4'-P energy: -31.750 bonds (distance) P-C4' energy: -25.586 flat angles C4'-P-C4' energy: -29.928 flat angles P-C4'-P energy: -13.377 tors. eta vs tors. theta energy: -13.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -217.838315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.838315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.838315 (E_RNA) where: Base-Base interactions energy: -116.543 where: short stacking energy: -59.915 Base-Backbone interact. energy: -1.747 local terms energy: -99.548412 where: bonds (distance) C4'-P energy: -29.230 bonds (distance) P-C4' energy: -29.366 flat angles C4'-P-C4' energy: -24.671 flat angles P-C4'-P energy: -18.207 tors. eta vs tors. theta energy: 1.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -653.345715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.345715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.345715 (E_RNA) where: Base-Base interactions energy: -453.250 where: short stacking energy: -191.276 Base-Backbone interact. energy: -0.905 local terms energy: -199.190420 where: bonds (distance) C4'-P energy: -36.756 bonds (distance) P-C4' energy: -45.497 flat angles C4'-P-C4' energy: -42.332 flat angles P-C4'-P energy: -26.205 tors. eta vs tors. theta energy: -48.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -649.521576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.521576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.521576 (E_RNA) where: Base-Base interactions energy: -448.014 where: short stacking energy: -186.708 Base-Backbone interact. energy: -0.420 local terms energy: -201.088028 where: bonds (distance) C4'-P energy: -38.201 bonds (distance) P-C4' energy: -35.952 flat angles C4'-P-C4' energy: -43.244 flat angles P-C4'-P energy: -28.360 tors. eta vs tors. theta energy: -55.331 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: 3, replica: 4 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -574.322479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.322479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.322479 (E_RNA) where: Base-Base interactions energy: -389.444 where: short stacking energy: -155.193 Base-Backbone interact. energy: 0.436 local terms energy: -185.314665 where: bonds (distance) C4'-P energy: -41.159 bonds (distance) P-C4' energy: -37.314 flat angles C4'-P-C4' energy: -34.974 flat angles P-C4'-P energy: -28.207 tors. eta vs tors. theta energy: -43.659 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: 151 Temperature: 1.050000 Total energy: -567.966425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.966425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.966425 (E_RNA) where: Base-Base interactions energy: -380.699 where: short stacking energy: -159.459 Base-Backbone interact. energy: 0.390 local terms energy: -187.657780 where: bonds (distance) C4'-P energy: -36.281 bonds (distance) P-C4' energy: -39.134 flat angles C4'-P-C4' energy: -36.866 flat angles P-C4'-P energy: -27.710 tors. eta vs tors. theta energy: -47.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -503.064259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.064259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.064259 (E_RNA) where: Base-Base interactions energy: -330.581 where: short stacking energy: -139.878 Base-Backbone interact. energy: -1.116 local terms energy: -171.367075 where: bonds (distance) C4'-P energy: -36.481 bonds (distance) P-C4' energy: -34.749 flat angles C4'-P-C4' energy: -39.694 flat angles P-C4'-P energy: -23.293 tors. eta vs tors. theta energy: -37.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -476.500785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.500785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.500785 (E_RNA) where: Base-Base interactions energy: -314.852 where: short stacking energy: -134.448 Base-Backbone interact. energy: -2.098 local terms energy: -159.550203 where: bonds (distance) C4'-P energy: -37.646 bonds (distance) P-C4' energy: -31.096 flat angles C4'-P-C4' energy: -39.812 flat angles P-C4'-P energy: -18.582 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: 7, replica: 7 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -397.574671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.574671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.574671 (E_RNA) where: Base-Base interactions energy: -263.632 where: short stacking energy: -113.813 Base-Backbone interact. energy: -0.797 local terms energy: -133.145485 where: bonds (distance) C4'-P energy: -32.516 bonds (distance) P-C4' energy: -26.240 flat angles C4'-P-C4' energy: -27.957 flat angles P-C4'-P energy: -22.519 tors. eta vs tors. theta energy: -23.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -365.756349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.756349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.756349 (E_RNA) where: Base-Base interactions energy: -228.199 where: short stacking energy: -114.218 Base-Backbone interact. energy: -0.385 local terms energy: -137.171852 where: bonds (distance) C4'-P energy: -31.646 bonds (distance) P-C4' energy: -31.251 flat angles C4'-P-C4' energy: -30.549 flat angles P-C4'-P energy: -18.678 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: 9, replica: 1 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -308.186946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.186946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.186946 (E_RNA) where: Base-Base interactions energy: -188.759 where: short stacking energy: -75.000 Base-Backbone interact. energy: -0.619 local terms energy: -118.808827 where: bonds (distance) C4'-P energy: -29.110 bonds (distance) P-C4' energy: -33.942 flat angles C4'-P-C4' energy: -33.743 flat angles P-C4'-P energy: -10.109 tors. eta vs tors. theta energy: -11.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -290.688925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.688925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.688925 (E_RNA) where: Base-Base interactions energy: -151.942 where: short stacking energy: -76.085 Base-Backbone interact. energy: -0.439 local terms energy: -138.308560 where: bonds (distance) C4'-P energy: -31.458 bonds (distance) P-C4' energy: -34.011 flat angles C4'-P-C4' energy: -34.553 flat angles P-C4'-P energy: -23.392 tors. eta vs tors. theta energy: -14.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -637.451907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.451907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.451907 (E_RNA) where: Base-Base interactions energy: -440.399 where: short stacking energy: -178.858 Base-Backbone interact. energy: -0.396 local terms energy: -196.656874 where: bonds (distance) C4'-P energy: -41.679 bonds (distance) P-C4' energy: -42.326 flat angles C4'-P-C4' energy: -38.247 flat angles P-C4'-P energy: -20.829 tors. eta vs tors. theta energy: -53.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -656.967389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.967389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.967389 (E_RNA) where: Base-Base interactions energy: -461.948 where: short stacking energy: -186.906 Base-Backbone interact. energy: -0.880 local terms energy: -194.139707 where: bonds (distance) C4'-P energy: -30.997 bonds (distance) P-C4' energy: -41.161 flat angles C4'-P-C4' energy: -37.731 flat angles P-C4'-P energy: -27.562 tors. eta vs tors. theta energy: -56.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -577.022907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.022907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.022907 (E_RNA) where: Base-Base interactions energy: -396.965 where: short stacking energy: -178.973 Base-Backbone interact. energy: 1.089 local terms energy: -181.146973 where: bonds (distance) C4'-P energy: -33.763 bonds (distance) P-C4' energy: -35.020 flat angles C4'-P-C4' energy: -40.680 flat angles P-C4'-P energy: -23.838 tors. eta vs tors. theta energy: -47.846 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: 4, replica: 4 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -562.275862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.275862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.275862 (E_RNA) where: Base-Base interactions energy: -401.488 where: short stacking energy: -153.972 Base-Backbone interact. energy: -0.816 local terms energy: -159.971464 where: bonds (distance) C4'-P energy: -25.064 bonds (distance) P-C4' energy: -30.817 flat angles C4'-P-C4' energy: -35.675 flat angles P-C4'-P energy: -20.696 tors. eta vs tors. theta energy: -47.720 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: 5, replica: 6 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -484.811831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.811831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.811831 (E_RNA) where: Base-Base interactions energy: -322.509 where: short stacking energy: -138.915 Base-Backbone interact. energy: -1.102 local terms energy: -161.200352 where: bonds (distance) C4'-P energy: -39.462 bonds (distance) P-C4' energy: -25.455 flat angles C4'-P-C4' energy: -38.602 flat angles P-C4'-P energy: -21.249 tors. eta vs tors. theta energy: -36.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -508.132624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.132624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.132624 (E_RNA) where: Base-Base interactions energy: -334.036 where: short stacking energy: -142.318 Base-Backbone interact. energy: -0.158 local terms energy: -173.938576 where: bonds (distance) C4'-P energy: -37.691 bonds (distance) P-C4' energy: -39.216 flat angles C4'-P-C4' energy: -29.962 flat angles P-C4'-P energy: -24.628 tors. eta vs tors. theta energy: -42.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -375.596250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.596250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.596250 (E_RNA) where: Base-Base interactions energy: -223.049 where: short stacking energy: -110.979 Base-Backbone interact. energy: 0.579 local terms energy: -153.126542 where: bonds (distance) C4'-P energy: -30.662 bonds (distance) P-C4' energy: -32.116 flat angles C4'-P-C4' energy: -36.955 flat angles P-C4'-P energy: -21.271 tors. eta vs tors. theta energy: -32.123 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: 7 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -364.844263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.844263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.844263 (E_RNA) where: Base-Base interactions energy: -219.437 where: short stacking energy: -110.208 Base-Backbone interact. energy: -2.390 local terms energy: -143.017793 where: bonds (distance) C4'-P energy: -37.011 bonds (distance) P-C4' energy: -31.704 flat angles C4'-P-C4' energy: -32.611 flat angles P-C4'-P energy: -20.385 tors. eta vs tors. theta energy: -21.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -318.543428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.543428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.543428 (E_RNA) where: Base-Base interactions energy: -200.291 where: short stacking energy: -95.141 Base-Backbone interact. energy: -0.329 local terms energy: -117.922749 where: bonds (distance) C4'-P energy: -28.629 bonds (distance) P-C4' energy: -33.925 flat angles C4'-P-C4' energy: -27.297 flat angles P-C4'-P energy: -14.723 tors. eta vs tors. theta energy: -13.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -287.056000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.056000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.056000 (E_RNA) where: Base-Base interactions energy: -176.851 where: short stacking energy: -92.570 Base-Backbone interact. energy: -1.754 local terms energy: -108.450843 where: bonds (distance) C4'-P energy: -26.770 bonds (distance) P-C4' energy: -26.664 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -13.957 tors. eta vs tors. theta energy: -9.906 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: 1, replica: 3 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -642.977487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.977487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.977487 (E_RNA) where: Base-Base interactions energy: -443.539 where: short stacking energy: -180.868 Base-Backbone interact. energy: -0.846 local terms energy: -198.592246 where: bonds (distance) C4'-P energy: -40.414 bonds (distance) P-C4' energy: -34.360 flat angles C4'-P-C4' energy: -46.312 flat angles P-C4'-P energy: -26.956 tors. eta vs tors. theta energy: -50.550 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: 10 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -648.015303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.015303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.015303 (E_RNA) where: Base-Base interactions energy: -452.370 where: short stacking energy: -182.326 Base-Backbone interact. energy: 0.351 local terms energy: -195.996525 where: bonds (distance) C4'-P energy: -38.523 bonds (distance) P-C4' energy: -39.512 flat angles C4'-P-C4' energy: -36.505 flat angles P-C4'-P energy: -30.454 tors. eta vs tors. theta energy: -51.003 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: 5 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -584.495123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.495123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.495123 (E_RNA) where: Base-Base interactions energy: -406.129 where: short stacking energy: -178.370 Base-Backbone interact. energy: -1.236 local terms energy: -177.129992 where: bonds (distance) C4'-P energy: -24.411 bonds (distance) P-C4' energy: -33.628 flat angles C4'-P-C4' energy: -42.586 flat angles P-C4'-P energy: -25.664 tors. eta vs tors. theta energy: -50.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -580.086548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.086548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.086548 (E_RNA) where: Base-Base interactions energy: -393.590 where: short stacking energy: -154.759 Base-Backbone interact. energy: 0.140 local terms energy: -186.637169 where: bonds (distance) C4'-P energy: -33.944 bonds (distance) P-C4' energy: -35.805 flat angles C4'-P-C4' energy: -38.513 flat angles P-C4'-P energy: -33.331 tors. eta vs tors. theta energy: -45.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -489.339377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.339377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.339377 (E_RNA) where: Base-Base interactions energy: -317.779 where: short stacking energy: -140.840 Base-Backbone interact. energy: -1.809 local terms energy: -169.750838 where: bonds (distance) C4'-P energy: -28.170 bonds (distance) P-C4' energy: -33.055 flat angles C4'-P-C4' energy: -39.181 flat angles P-C4'-P energy: -28.378 tors. eta vs tors. theta energy: -40.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -490.392937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.392937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.392937 (E_RNA) where: Base-Base interactions energy: -326.765 where: short stacking energy: -139.470 Base-Backbone interact. energy: -0.400 local terms energy: -163.228210 where: bonds (distance) C4'-P energy: -32.650 bonds (distance) P-C4' energy: -36.448 flat angles C4'-P-C4' energy: -33.026 flat angles P-C4'-P energy: -23.166 tors. eta vs tors. theta energy: -37.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -386.859202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.859202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.859202 (E_RNA) where: Base-Base interactions energy: -235.663 where: short stacking energy: -121.288 Base-Backbone interact. energy: -0.331 local terms energy: -150.865937 where: bonds (distance) C4'-P energy: -30.694 bonds (distance) P-C4' energy: -35.361 flat angles C4'-P-C4' energy: -37.240 flat angles P-C4'-P energy: -20.039 tors. eta vs tors. theta energy: -27.531 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: 8, replica: 7 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -356.922556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.922556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.922556 (E_RNA) where: Base-Base interactions energy: -217.910 where: short stacking energy: -102.377 Base-Backbone interact. energy: -0.416 local terms energy: -138.596942 where: bonds (distance) C4'-P energy: -23.590 bonds (distance) P-C4' energy: -37.590 flat angles C4'-P-C4' energy: -22.210 flat angles P-C4'-P energy: -29.815 tors. eta vs tors. theta energy: -25.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -369.968581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.968581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.968581 (E_RNA) where: Base-Base interactions energy: -236.351 where: short stacking energy: -96.150 Base-Backbone interact. energy: -1.570 local terms energy: -132.047871 where: bonds (distance) C4'-P energy: -26.487 bonds (distance) P-C4' energy: -33.082 flat angles C4'-P-C4' energy: -29.230 flat angles P-C4'-P energy: -16.694 tors. eta vs tors. theta energy: -26.555 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: 8 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -283.488998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.488998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.488998 (E_RNA) where: Base-Base interactions energy: -162.711 where: short stacking energy: -87.802 Base-Backbone interact. energy: 1.383 local terms energy: -122.160605 where: bonds (distance) C4'-P energy: -28.752 bonds (distance) P-C4' energy: -34.941 flat angles C4'-P-C4' energy: -28.446 flat angles P-C4'-P energy: -7.518 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: 1, replica: 3 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -642.980108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.980108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.980108 (E_RNA) where: Base-Base interactions energy: -435.512 where: short stacking energy: -182.493 Base-Backbone interact. energy: -1.279 local terms energy: -206.189207 where: bonds (distance) C4'-P energy: -39.406 bonds (distance) P-C4' energy: -42.995 flat angles C4'-P-C4' energy: -42.312 flat angles P-C4'-P energy: -28.728 tors. eta vs tors. theta energy: -52.748 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: 10 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -638.221117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.221117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.221117 (E_RNA) where: Base-Base interactions energy: -448.536 where: short stacking energy: -180.523 Base-Backbone interact. energy: 0.527 local terms energy: -190.211635 where: bonds (distance) C4'-P energy: -31.827 bonds (distance) P-C4' energy: -38.147 flat angles C4'-P-C4' energy: -38.793 flat angles P-C4'-P energy: -24.581 tors. eta vs tors. theta energy: -56.864 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: 5 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -611.370970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.370970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.370970 (E_RNA) where: Base-Base interactions energy: -427.293 where: short stacking energy: -186.559 Base-Backbone interact. energy: -0.503 local terms energy: -183.574855 where: bonds (distance) C4'-P energy: -32.591 bonds (distance) P-C4' energy: -39.716 flat angles C4'-P-C4' energy: -38.687 flat angles P-C4'-P energy: -23.215 tors. eta vs tors. theta energy: -49.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -566.751941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.751941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.751941 (E_RNA) where: Base-Base interactions energy: -394.797 where: short stacking energy: -156.703 Base-Backbone interact. energy: 0.204 local terms energy: -172.158980 where: bonds (distance) C4'-P energy: -30.687 bonds (distance) P-C4' energy: -31.497 flat angles C4'-P-C4' energy: -40.365 flat angles P-C4'-P energy: -30.118 tors. eta vs tors. theta energy: -39.491 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: 154 Temperature: 1.100000 Total energy: -490.027499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.027499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.027499 (E_RNA) where: Base-Base interactions energy: -329.111 where: short stacking energy: -135.980 Base-Backbone interact. energy: 0.535 local terms energy: -161.452043 where: bonds (distance) C4'-P energy: -33.727 bonds (distance) P-C4' energy: -37.378 flat angles C4'-P-C4' energy: -32.580 flat angles P-C4'-P energy: -20.519 tors. eta vs tors. theta energy: -37.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -475.884672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.884672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.884672 (E_RNA) where: Base-Base interactions energy: -319.123 where: short stacking energy: -140.259 Base-Backbone interact. energy: -0.325 local terms energy: -156.436771 where: bonds (distance) C4'-P energy: -29.458 bonds (distance) P-C4' energy: -36.551 flat angles C4'-P-C4' energy: -35.740 flat angles P-C4'-P energy: -14.229 tors. eta vs tors. theta energy: -40.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -361.625146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.625146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.625146 (E_RNA) where: Base-Base interactions energy: -209.329 where: short stacking energy: -111.820 Base-Backbone interact. energy: -1.307 local terms energy: -150.988940 where: bonds (distance) C4'-P energy: -19.532 bonds (distance) P-C4' energy: -45.225 flat angles C4'-P-C4' energy: -32.207 flat angles P-C4'-P energy: -29.692 tors. eta vs tors. theta energy: -24.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -408.194157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.194157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.194157 (E_RNA) where: Base-Base interactions energy: -259.240 where: short stacking energy: -116.922 Base-Backbone interact. energy: 1.637 local terms energy: -150.591037 where: bonds (distance) C4'-P energy: -34.375 bonds (distance) P-C4' energy: -35.299 flat angles C4'-P-C4' energy: -29.034 flat angles P-C4'-P energy: -21.698 tors. eta vs tors. theta energy: -30.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -360.368190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.368190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.368190 (E_RNA) where: Base-Base interactions energy: -239.932 where: short stacking energy: -85.148 Base-Backbone interact. energy: -0.205 local terms energy: -120.231052 where: bonds (distance) C4'-P energy: -23.147 bonds (distance) P-C4' energy: -36.760 flat angles C4'-P-C4' energy: -33.391 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: -6.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -303.457920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.457920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.457920 (E_RNA) where: Base-Base interactions energy: -183.646 where: short stacking energy: -99.340 Base-Backbone interact. energy: -0.808 local terms energy: -119.003842 where: bonds (distance) C4'-P energy: -30.837 bonds (distance) P-C4' energy: -26.566 flat angles C4'-P-C4' energy: -28.123 flat angles P-C4'-P energy: -23.031 tors. eta vs tors. theta energy: -10.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -645.006997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.006997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.006997 (E_RNA) where: Base-Base interactions energy: -449.655 where: short stacking energy: -194.350 Base-Backbone interact. energy: -0.895 local terms energy: -194.456698 where: bonds (distance) C4'-P energy: -35.803 bonds (distance) P-C4' energy: -34.927 flat angles C4'-P-C4' energy: -36.436 flat angles P-C4'-P energy: -30.701 tors. eta vs tors. theta energy: -56.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -603.599946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.599946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.599946 (E_RNA) where: Base-Base interactions energy: -408.027 where: short stacking energy: -173.185 Base-Backbone interact. energy: 2.412 local terms energy: -197.984631 where: bonds (distance) C4'-P energy: -38.304 bonds (distance) P-C4' energy: -36.059 flat angles C4'-P-C4' energy: -44.011 flat angles P-C4'-P energy: -24.983 tors. eta vs tors. theta energy: -54.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -621.553980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.553980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.553980 (E_RNA) where: Base-Base interactions energy: -437.499 where: short stacking energy: -188.398 Base-Backbone interact. energy: -1.330 local terms energy: -182.725220 where: bonds (distance) C4'-P energy: -29.489 bonds (distance) P-C4' energy: -39.092 flat angles C4'-P-C4' energy: -36.159 flat angles P-C4'-P energy: -27.063 tors. eta vs tors. theta energy: -50.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -574.174242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.174242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.174242 (E_RNA) where: Base-Base interactions energy: -399.036 where: short stacking energy: -163.872 Base-Backbone interact. energy: 1.127 local terms energy: -176.265146 where: bonds (distance) C4'-P energy: -32.215 bonds (distance) P-C4' energy: -31.159 flat angles C4'-P-C4' energy: -37.213 flat angles P-C4'-P energy: -27.016 tors. eta vs tors. theta energy: -48.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -501.344113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.344113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.344113 (E_RNA) where: Base-Base interactions energy: -339.714 where: short stacking energy: -142.633 Base-Backbone interact. energy: -1.028 local terms energy: -160.602013 where: bonds (distance) C4'-P energy: -31.403 bonds (distance) P-C4' energy: -31.164 flat angles C4'-P-C4' energy: -36.957 flat angles P-C4'-P energy: -18.355 tors. eta vs tors. theta energy: -42.723 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: 6, replica: 6 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -456.612490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.612490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.612490 (E_RNA) where: Base-Base interactions energy: -309.622 where: short stacking energy: -139.514 Base-Backbone interact. energy: -0.309 local terms energy: -146.681200 where: bonds (distance) C4'-P energy: -32.727 bonds (distance) P-C4' energy: -35.980 flat angles C4'-P-C4' energy: -31.054 flat angles P-C4'-P energy: -16.997 tors. eta vs tors. theta energy: -29.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -355.164418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.164418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.164418 (E_RNA) where: Base-Base interactions energy: -215.047 where: short stacking energy: -117.691 Base-Backbone interact. energy: -0.312 local terms energy: -139.805454 where: bonds (distance) C4'-P energy: -37.258 bonds (distance) P-C4' energy: -26.584 flat angles C4'-P-C4' energy: -31.748 flat angles P-C4'-P energy: -19.057 tors. eta vs tors. theta energy: -25.159 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: 7 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -420.681186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.681186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.681186 (E_RNA) where: Base-Base interactions energy: -283.203 where: short stacking energy: -127.405 Base-Backbone interact. energy: -2.792 local terms energy: -134.686369 where: bonds (distance) C4'-P energy: -25.819 bonds (distance) P-C4' energy: -30.026 flat angles C4'-P-C4' energy: -33.697 flat angles P-C4'-P energy: -15.017 tors. eta vs tors. theta energy: -30.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -377.430150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.430150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.430150 (E_RNA) where: Base-Base interactions energy: -255.500 where: short stacking energy: -108.613 Base-Backbone interact. energy: 1.132 local terms energy: -123.062115 where: bonds (distance) C4'-P energy: -29.238 bonds (distance) P-C4' energy: -35.707 flat angles C4'-P-C4' energy: -32.199 flat angles P-C4'-P energy: -12.997 tors. eta vs tors. theta energy: -12.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -274.424351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.424351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.424351 (E_RNA) where: Base-Base interactions energy: -149.027 where: short stacking energy: -71.273 Base-Backbone interact. energy: -1.541 local terms energy: -123.855667 where: bonds (distance) C4'-P energy: -30.794 bonds (distance) P-C4' energy: -37.988 flat angles C4'-P-C4' energy: -23.249 flat angles P-C4'-P energy: -21.456 tors. eta vs tors. theta energy: -10.368 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: 3 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -657.248629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.248629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.248629 (E_RNA) where: Base-Base interactions energy: -451.426 where: short stacking energy: -189.380 Base-Backbone interact. energy: 1.590 local terms energy: -207.411747 where: bonds (distance) C4'-P energy: -34.888 bonds (distance) P-C4' energy: -41.125 flat angles C4'-P-C4' energy: -41.874 flat angles P-C4'-P energy: -32.232 tors. eta vs tors. theta energy: -57.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -623.335415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.335415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.335415 (E_RNA) where: Base-Base interactions energy: -427.044 where: short stacking energy: -177.180 Base-Backbone interact. energy: 0.598 local terms energy: -196.889848 where: bonds (distance) C4'-P energy: -36.422 bonds (distance) P-C4' energy: -34.957 flat angles C4'-P-C4' energy: -44.873 flat angles P-C4'-P energy: -28.989 tors. eta vs tors. theta energy: -51.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -609.478436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.478436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.478436 (E_RNA) where: Base-Base interactions energy: -433.162 where: short stacking energy: -177.126 Base-Backbone interact. energy: -0.577 local terms energy: -175.738988 where: bonds (distance) C4'-P energy: -38.302 bonds (distance) P-C4' energy: -31.104 flat angles C4'-P-C4' energy: -39.641 flat angles P-C4'-P energy: -18.406 tors. eta vs tors. theta energy: -48.286 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: 4, replica: 4 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -580.877247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.877247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.877247 (E_RNA) where: Base-Base interactions energy: -403.743 where: short stacking energy: -162.824 Base-Backbone interact. energy: -0.008 local terms energy: -177.126197 where: bonds (distance) C4'-P energy: -36.484 bonds (distance) P-C4' energy: -38.620 flat angles C4'-P-C4' energy: -38.396 flat angles P-C4'-P energy: -12.656 tors. eta vs tors. theta energy: -50.970 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: 2 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -492.122542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.122542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.122542 (E_RNA) where: Base-Base interactions energy: -328.878 where: short stacking energy: -131.865 Base-Backbone interact. energy: -0.533 local terms energy: -162.711175 where: bonds (distance) C4'-P energy: -30.731 bonds (distance) P-C4' energy: -39.070 flat angles C4'-P-C4' energy: -31.903 flat angles P-C4'-P energy: -31.211 tors. eta vs tors. theta energy: -29.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -458.731470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.731470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.731470 (E_RNA) where: Base-Base interactions energy: -308.385 where: short stacking energy: -142.756 Base-Backbone interact. energy: -0.643 local terms energy: -149.702986 where: bonds (distance) C4'-P energy: -26.035 bonds (distance) P-C4' energy: -41.402 flat angles C4'-P-C4' energy: -35.042 flat angles P-C4'-P energy: -12.949 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: 7, replica: 7 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -407.305919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.305919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.305919 (E_RNA) where: Base-Base interactions energy: -266.768 where: short stacking energy: -115.810 Base-Backbone interact. energy: -1.584 local terms energy: -138.953765 where: bonds (distance) C4'-P energy: -30.750 bonds (distance) P-C4' energy: -23.080 flat angles C4'-P-C4' energy: -34.056 flat angles P-C4'-P energy: -20.130 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: 8, replica: 9 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -378.795947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.795947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.795947 (E_RNA) where: Base-Base interactions energy: -228.835 where: short stacking energy: -128.687 Base-Backbone interact. energy: -0.358 local terms energy: -149.603089 where: bonds (distance) C4'-P energy: -23.533 bonds (distance) P-C4' energy: -39.572 flat angles C4'-P-C4' energy: -38.386 flat angles P-C4'-P energy: -19.797 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: 9, replica: 1 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -347.399694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.399694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.399694 (E_RNA) where: Base-Base interactions energy: -225.763 where: short stacking energy: -92.278 Base-Backbone interact. energy: -1.045 local terms energy: -120.591270 where: bonds (distance) C4'-P energy: -27.955 bonds (distance) P-C4' energy: -26.129 flat angles C4'-P-C4' energy: -35.516 flat angles P-C4'-P energy: -12.273 tors. eta vs tors. theta energy: -18.719 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: 8 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -299.104867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.104867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.104867 (E_RNA) where: Base-Base interactions energy: -164.351 where: short stacking energy: -85.363 Base-Backbone interact. energy: 0.360 local terms energy: -135.114528 where: bonds (distance) C4'-P energy: -28.382 bonds (distance) P-C4' energy: -35.310 flat angles C4'-P-C4' energy: -29.678 flat angles P-C4'-P energy: -25.820 tors. eta vs tors. theta energy: -15.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -649.976452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.976452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.976452 (E_RNA) where: Base-Base interactions energy: -448.927 where: short stacking energy: -196.906 Base-Backbone interact. energy: 0.381 local terms energy: -201.430795 where: bonds (distance) C4'-P energy: -38.961 bonds (distance) P-C4' energy: -37.991 flat angles C4'-P-C4' energy: -42.526 flat angles P-C4'-P energy: -27.374 tors. eta vs tors. theta energy: -54.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -633.853356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.853356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.853356 (E_RNA) where: Base-Base interactions energy: -444.388 where: short stacking energy: -180.138 Base-Backbone interact. energy: -1.467 local terms energy: -187.998186 where: bonds (distance) C4'-P energy: -32.104 bonds (distance) P-C4' energy: -34.449 flat angles C4'-P-C4' energy: -39.625 flat angles P-C4'-P energy: -26.075 tors. eta vs tors. theta energy: -55.745 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: 5 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -589.260279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.260279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.260279 (E_RNA) where: Base-Base interactions energy: -393.309 where: short stacking energy: -163.716 Base-Backbone interact. energy: 0.456 local terms energy: -196.407132 where: bonds (distance) C4'-P energy: -37.064 bonds (distance) P-C4' energy: -35.451 flat angles C4'-P-C4' energy: -43.338 flat angles P-C4'-P energy: -35.415 tors. eta vs tors. theta energy: -45.139 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: 4 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -544.609603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.609603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.609603 (E_RNA) where: Base-Base interactions energy: -374.431 where: short stacking energy: -157.047 Base-Backbone interact. energy: -0.256 local terms energy: -169.922579 where: bonds (distance) C4'-P energy: -38.966 bonds (distance) P-C4' energy: -36.403 flat angles C4'-P-C4' energy: -33.371 flat angles P-C4'-P energy: -25.587 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: 5, replica: 2 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -506.223069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.223069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.223069 (E_RNA) where: Base-Base interactions energy: -347.980 where: short stacking energy: -150.945 Base-Backbone interact. energy: -0.518 local terms energy: -157.724526 where: bonds (distance) C4'-P energy: -29.207 bonds (distance) P-C4' energy: -29.639 flat angles C4'-P-C4' energy: -38.046 flat angles P-C4'-P energy: -18.002 tors. eta vs tors. theta energy: -42.830 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: 6, replica: 6 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -482.430711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.430711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.430711 (E_RNA) where: Base-Base interactions energy: -324.767 where: short stacking energy: -153.517 Base-Backbone interact. energy: -0.540 local terms energy: -157.123113 where: bonds (distance) C4'-P energy: -23.902 bonds (distance) P-C4' energy: -34.633 flat angles C4'-P-C4' energy: -39.275 flat angles P-C4'-P energy: -26.336 tors. eta vs tors. theta energy: -32.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -446.058850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.058850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.058850 (E_RNA) where: Base-Base interactions energy: -285.055 where: short stacking energy: -117.206 Base-Backbone interact. energy: -0.474 local terms energy: -160.529966 where: bonds (distance) C4'-P energy: -30.985 bonds (distance) P-C4' energy: -30.480 flat angles C4'-P-C4' energy: -38.062 flat angles P-C4'-P energy: -26.681 tors. eta vs tors. theta energy: -34.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -348.895939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.895939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.895939 (E_RNA) where: Base-Base interactions energy: -212.166 where: short stacking energy: -94.156 Base-Backbone interact. energy: 3.035 local terms energy: -139.764187 where: bonds (distance) C4'-P energy: -33.948 bonds (distance) P-C4' energy: -31.308 flat angles C4'-P-C4' energy: -27.843 flat angles P-C4'-P energy: -23.257 tors. eta vs tors. theta energy: -23.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -314.630866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.630866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.630866 (E_RNA) where: Base-Base interactions energy: -191.417 where: short stacking energy: -95.447 Base-Backbone interact. energy: -0.054 local terms energy: -123.160221 where: bonds (distance) C4'-P energy: -34.006 bonds (distance) P-C4' energy: -39.170 flat angles C4'-P-C4' energy: -22.577 flat angles P-C4'-P energy: -15.133 tors. eta vs tors. theta energy: -12.275 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: 10, replica: 8 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -279.762725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.762725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.762725 (E_RNA) where: Base-Base interactions energy: -166.906 where: short stacking energy: -81.487 Base-Backbone interact. energy: -0.686 local terms energy: -112.170535 where: bonds (distance) C4'-P energy: -24.989 bonds (distance) P-C4' energy: -24.339 flat angles C4'-P-C4' energy: -36.219 flat angles P-C4'-P energy: -21.018 tors. eta vs tors. theta energy: -5.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -650.099122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.099122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.099122 (E_RNA) where: Base-Base interactions energy: -459.251 where: short stacking energy: -178.784 Base-Backbone interact. energy: -2.367 local terms energy: -188.481086 where: bonds (distance) C4'-P energy: -32.023 bonds (distance) P-C4' energy: -31.382 flat angles C4'-P-C4' energy: -44.107 flat angles P-C4'-P energy: -25.555 tors. eta vs tors. theta energy: -55.415 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: 10 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -641.712067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.712067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.712067 (E_RNA) where: Base-Base interactions energy: -446.106 where: short stacking energy: -171.360 Base-Backbone interact. energy: -1.017 local terms energy: -194.588405 where: bonds (distance) C4'-P energy: -38.054 bonds (distance) P-C4' energy: -37.191 flat angles C4'-P-C4' energy: -38.181 flat angles P-C4'-P energy: -33.471 tors. eta vs tors. theta energy: -47.691 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: 3, replica: 5 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -588.953300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.953300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.953300 (E_RNA) where: Base-Base interactions energy: -418.238 where: short stacking energy: -176.563 Base-Backbone interact. energy: -0.857 local terms energy: -169.857914 where: bonds (distance) C4'-P energy: -27.150 bonds (distance) P-C4' energy: -33.374 flat angles C4'-P-C4' energy: -37.279 flat angles P-C4'-P energy: -23.762 tors. eta vs tors. theta energy: -48.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -548.548770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.548770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.548770 (E_RNA) where: Base-Base interactions energy: -375.611 where: short stacking energy: -151.956 Base-Backbone interact. energy: -1.014 local terms energy: -171.923671 where: bonds (distance) C4'-P energy: -34.595 bonds (distance) P-C4' energy: -34.417 flat angles C4'-P-C4' energy: -37.994 flat angles P-C4'-P energy: -23.890 tors. eta vs tors. theta energy: -41.027 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: 158 Temperature: 1.100000 Total energy: -471.882787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.882787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.882787 (E_RNA) where: Base-Base interactions energy: -307.198 where: short stacking energy: -139.537 Base-Backbone interact. energy: -0.927 local terms energy: -163.757828 where: bonds (distance) C4'-P energy: -41.989 bonds (distance) P-C4' energy: -36.820 flat angles C4'-P-C4' energy: -40.132 flat angles P-C4'-P energy: -14.054 tors. eta vs tors. theta energy: -30.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -492.346725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.346725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.346725 (E_RNA) where: Base-Base interactions energy: -343.572 where: short stacking energy: -139.723 Base-Backbone interact. energy: 0.030 local terms energy: -148.804230 where: bonds (distance) C4'-P energy: -33.157 bonds (distance) P-C4' energy: -34.948 flat angles C4'-P-C4' energy: -36.531 flat angles P-C4'-P energy: -12.428 tors. eta vs tors. theta energy: -31.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -430.988825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.988825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.988825 (E_RNA) where: Base-Base interactions energy: -279.070 where: short stacking energy: -121.790 Base-Backbone interact. energy: -0.347 local terms energy: -151.571979 where: bonds (distance) C4'-P energy: -33.762 bonds (distance) P-C4' energy: -35.975 flat angles C4'-P-C4' energy: -35.106 flat angles P-C4'-P energy: -24.010 tors. eta vs tors. theta energy: -22.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -319.194436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.194436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.194436 (E_RNA) where: Base-Base interactions energy: -181.677 where: short stacking energy: -101.477 Base-Backbone interact. energy: -0.322 local terms energy: -137.195009 where: bonds (distance) C4'-P energy: -31.367 bonds (distance) P-C4' energy: -37.578 flat angles C4'-P-C4' energy: -31.013 flat angles P-C4'-P energy: -16.328 tors. eta vs tors. theta energy: -20.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -257.948247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.948247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.948247 (E_RNA) where: Base-Base interactions energy: -143.711 where: short stacking energy: -91.142 Base-Backbone interact. energy: -0.534 local terms energy: -113.703403 where: bonds (distance) C4'-P energy: -25.458 bonds (distance) P-C4' energy: -33.300 flat angles C4'-P-C4' energy: -33.230 flat angles P-C4'-P energy: -14.479 tors. eta vs tors. theta energy: -7.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -228.167292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.167292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.167292 (E_RNA) where: Base-Base interactions energy: -135.032 where: short stacking energy: -69.893 Base-Backbone interact. energy: -0.585 local terms energy: -92.549750 where: bonds (distance) C4'-P energy: -30.750 bonds (distance) P-C4' energy: -25.920 flat angles C4'-P-C4' energy: -26.047 flat angles P-C4'-P energy: -12.330 tors. eta vs tors. theta energy: 2.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -670.378294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.378294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.378294 (E_RNA) where: Base-Base interactions energy: -467.252 where: short stacking energy: -206.534 Base-Backbone interact. energy: -1.518 local terms energy: -201.607918 where: bonds (distance) C4'-P energy: -41.341 bonds (distance) P-C4' energy: -39.022 flat angles C4'-P-C4' energy: -40.037 flat angles P-C4'-P energy: -25.361 tors. eta vs tors. theta energy: -55.848 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: 10 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -616.372722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.372722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.372722 (E_RNA) where: Base-Base interactions energy: -434.058 where: short stacking energy: -177.600 Base-Backbone interact. energy: 0.367 local terms energy: -182.682506 where: bonds (distance) C4'-P energy: -35.956 bonds (distance) P-C4' energy: -39.116 flat angles C4'-P-C4' energy: -38.354 flat angles P-C4'-P energy: -20.504 tors. eta vs tors. theta energy: -48.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -579.887670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.887670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.887670 (E_RNA) where: Base-Base interactions energy: -396.339 where: short stacking energy: -163.730 Base-Backbone interact. energy: 0.597 local terms energy: -184.145498 where: bonds (distance) C4'-P energy: -38.964 bonds (distance) P-C4' energy: -28.907 flat angles C4'-P-C4' energy: -43.059 flat angles P-C4'-P energy: -26.303 tors. eta vs tors. theta energy: -46.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -553.483612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.483612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.483612 (E_RNA) where: Base-Base interactions energy: -382.908 where: short stacking energy: -155.517 Base-Backbone interact. energy: -1.153 local terms energy: -169.422159 where: bonds (distance) C4'-P energy: -35.766 bonds (distance) P-C4' energy: -39.566 flat angles C4'-P-C4' energy: -29.522 flat angles P-C4'-P energy: -25.057 tors. eta vs tors. theta energy: -39.510 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: 159 Temperature: 1.100000 Total energy: -469.538747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.538747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.538747 (E_RNA) where: Base-Base interactions energy: -298.376 where: short stacking energy: -130.223 Base-Backbone interact. energy: 0.781 local terms energy: -171.944303 where: bonds (distance) C4'-P energy: -35.002 bonds (distance) P-C4' energy: -36.939 flat angles C4'-P-C4' energy: -36.228 flat angles P-C4'-P energy: -27.040 tors. eta vs tors. theta energy: -36.734 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: 2 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -489.042283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.042283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.042283 (E_RNA) where: Base-Base interactions energy: -316.520 where: short stacking energy: -146.656 Base-Backbone interact. energy: -0.622 local terms energy: -171.900314 where: bonds (distance) C4'-P energy: -35.253 bonds (distance) P-C4' energy: -36.077 flat angles C4'-P-C4' energy: -38.309 flat angles P-C4'-P energy: -21.941 tors. eta vs tors. theta energy: -40.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -451.363125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.363125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.363125 (E_RNA) where: Base-Base interactions energy: -295.243 where: short stacking energy: -129.185 Base-Backbone interact. energy: -0.608 local terms energy: -155.511966 where: bonds (distance) C4'-P energy: -33.597 bonds (distance) P-C4' energy: -32.993 flat angles C4'-P-C4' energy: -31.009 flat angles P-C4'-P energy: -28.969 tors. eta vs tors. theta energy: -28.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -360.711820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.711820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.711820 (E_RNA) where: Base-Base interactions energy: -215.784 where: short stacking energy: -99.415 Base-Backbone interact. energy: -0.146 local terms energy: -144.781719 where: bonds (distance) C4'-P energy: -37.099 bonds (distance) P-C4' energy: -33.085 flat angles C4'-P-C4' energy: -32.079 flat angles P-C4'-P energy: -18.130 tors. eta vs tors. theta energy: -24.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -279.023914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.023914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.023914 (E_RNA) where: Base-Base interactions energy: -157.674 where: short stacking energy: -81.053 Base-Backbone interact. energy: -0.453 local terms energy: -120.896521 where: bonds (distance) C4'-P energy: -35.109 bonds (distance) P-C4' energy: -29.587 flat angles C4'-P-C4' energy: -32.022 flat angles P-C4'-P energy: -18.771 tors. eta vs tors. theta energy: -5.407 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: 1 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -220.898473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.898473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.898473 (E_RNA) where: Base-Base interactions energy: -118.018 where: short stacking energy: -59.044 Base-Backbone interact. energy: 1.129 local terms energy: -104.009717 where: bonds (distance) C4'-P energy: -37.451 bonds (distance) P-C4' energy: -27.133 flat angles C4'-P-C4' energy: -27.883 flat angles P-C4'-P energy: -17.380 tors. eta vs tors. theta energy: 5.838 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: 10 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -634.194880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.194880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.194880 (E_RNA) where: Base-Base interactions energy: -435.872 where: short stacking energy: -176.807 Base-Backbone interact. energy: -1.350 local terms energy: -196.972584 where: bonds (distance) C4'-P energy: -39.170 bonds (distance) P-C4' energy: -39.770 flat angles C4'-P-C4' energy: -36.545 flat angles P-C4'-P energy: -32.224 tors. eta vs tors. theta energy: -49.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -647.284529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.284529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.284529 (E_RNA) where: Base-Base interactions energy: -441.872 where: short stacking energy: -189.203 Base-Backbone interact. energy: -0.097 local terms energy: -205.315241 where: bonds (distance) C4'-P energy: -34.176 bonds (distance) P-C4' energy: -41.486 flat angles C4'-P-C4' energy: -41.821 flat angles P-C4'-P energy: -32.548 tors. eta vs tors. theta energy: -55.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -562.353057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.353057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.353057 (E_RNA) where: Base-Base interactions energy: -394.887 where: short stacking energy: -165.622 Base-Backbone interact. energy: 1.444 local terms energy: -168.910888 where: bonds (distance) C4'-P energy: -35.683 bonds (distance) P-C4' energy: -28.467 flat angles C4'-P-C4' energy: -41.008 flat angles P-C4'-P energy: -22.931 tors. eta vs tors. theta energy: -40.822 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: 5 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -567.039157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.039157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.039157 (E_RNA) where: Base-Base interactions energy: -389.151 where: short stacking energy: -164.590 Base-Backbone interact. energy: -0.296 local terms energy: -177.592993 where: bonds (distance) C4'-P energy: -31.793 bonds (distance) P-C4' energy: -40.819 flat angles C4'-P-C4' energy: -35.690 flat angles P-C4'-P energy: -26.289 tors. eta vs tors. theta energy: -43.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -490.606454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.606454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.606454 (E_RNA) where: Base-Base interactions energy: -318.820 where: short stacking energy: -140.274 Base-Backbone interact. energy: -0.979 local terms energy: -170.806915 where: bonds (distance) C4'-P energy: -33.439 bonds (distance) P-C4' energy: -40.882 flat angles C4'-P-C4' energy: -35.731 flat angles P-C4'-P energy: -22.676 tors. eta vs tors. theta energy: -38.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -493.250791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.250791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.250791 (E_RNA) where: Base-Base interactions energy: -316.364 where: short stacking energy: -143.557 Base-Backbone interact. energy: -0.451 local terms energy: -176.436193 where: bonds (distance) C4'-P energy: -33.486 bonds (distance) P-C4' energy: -37.605 flat angles C4'-P-C4' energy: -40.449 flat angles P-C4'-P energy: -22.116 tors. eta vs tors. theta energy: -42.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -372.462561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.462561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.462561 (E_RNA) where: Base-Base interactions energy: -218.267 where: short stacking energy: -104.484 Base-Backbone interact. energy: -1.169 local terms energy: -153.026624 where: bonds (distance) C4'-P energy: -31.047 bonds (distance) P-C4' energy: -33.177 flat angles C4'-P-C4' energy: -36.822 flat angles P-C4'-P energy: -24.744 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: 8, replica: 7 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -450.139782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.139782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.139782 (E_RNA) where: Base-Base interactions energy: -312.819 where: short stacking energy: -141.375 Base-Backbone interact. energy: 0.344 local terms energy: -137.664541 where: bonds (distance) C4'-P energy: -22.004 bonds (distance) P-C4' energy: -23.911 flat angles C4'-P-C4' energy: -30.167 flat angles P-C4'-P energy: -24.667 tors. eta vs tors. theta energy: -36.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -282.963231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.963231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.963231 (E_RNA) where: Base-Base interactions energy: -162.765 where: short stacking energy: -80.099 Base-Backbone interact. energy: -0.991 local terms energy: -119.207726 where: bonds (distance) C4'-P energy: -33.216 bonds (distance) P-C4' energy: -32.227 flat angles C4'-P-C4' energy: -25.129 flat angles P-C4'-P energy: -13.533 tors. eta vs tors. theta energy: -15.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -190.500790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.500790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.500790 (E_RNA) where: Base-Base interactions energy: -61.220 where: short stacking energy: -54.787 Base-Backbone interact. energy: 0.707 local terms energy: -129.987668 where: bonds (distance) C4'-P energy: -35.413 bonds (distance) P-C4' energy: -40.907 flat angles C4'-P-C4' energy: -27.427 flat angles P-C4'-P energy: -25.107 tors. eta vs tors. theta energy: -1.133 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: 1, replica: 10 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -613.704028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.704028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.704028 (E_RNA) where: Base-Base interactions energy: -418.435 where: short stacking energy: -170.616 Base-Backbone interact. energy: -0.535 local terms energy: -194.733939 where: bonds (distance) C4'-P energy: -38.644 bonds (distance) P-C4' energy: -39.673 flat angles C4'-P-C4' energy: -41.358 flat angles P-C4'-P energy: -23.728 tors. eta vs tors. theta energy: -51.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -649.903211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.903211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.903211 (E_RNA) where: Base-Base interactions energy: -448.543 where: short stacking energy: -193.700 Base-Backbone interact. energy: 0.969 local terms energy: -202.329133 where: bonds (distance) C4'-P energy: -32.910 bonds (distance) P-C4' energy: -33.824 flat angles C4'-P-C4' energy: -45.935 flat angles P-C4'-P energy: -32.338 tors. eta vs tors. theta energy: -57.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -578.103005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.103005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.103005 (E_RNA) where: Base-Base interactions energy: -400.196 where: short stacking energy: -157.795 Base-Backbone interact. energy: -1.604 local terms energy: -176.302910 where: bonds (distance) C4'-P energy: -31.497 bonds (distance) P-C4' energy: -40.012 flat angles C4'-P-C4' energy: -39.947 flat angles P-C4'-P energy: -20.550 tors. eta vs tors. theta energy: -44.297 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: 5 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -582.136402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.136402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.136402 (E_RNA) where: Base-Base interactions energy: -405.940 where: short stacking energy: -171.477 Base-Backbone interact. energy: -0.303 local terms energy: -175.893243 where: bonds (distance) C4'-P energy: -28.161 bonds (distance) P-C4' energy: -37.962 flat angles C4'-P-C4' energy: -40.784 flat angles P-C4'-P energy: -25.293 tors. eta vs tors. theta energy: -43.693 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: 5, replica: 6 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -495.565570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.565570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.565570 (E_RNA) where: Base-Base interactions energy: -323.314 where: short stacking energy: -147.613 Base-Backbone interact. energy: -0.172 local terms energy: -172.079527 where: bonds (distance) C4'-P energy: -41.426 bonds (distance) P-C4' energy: -32.398 flat angles C4'-P-C4' energy: -38.869 flat angles P-C4'-P energy: -21.541 tors. eta vs tors. theta energy: -37.846 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: 2 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -466.021509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.021509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.021509 (E_RNA) where: Base-Base interactions energy: -296.926 where: short stacking energy: -121.955 Base-Backbone interact. energy: -1.565 local terms energy: -167.530210 where: bonds (distance) C4'-P energy: -36.604 bonds (distance) P-C4' energy: -38.870 flat angles C4'-P-C4' energy: -41.284 flat angles P-C4'-P energy: -23.223 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: 7, replica: 9 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -390.191345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.191345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.191345 (E_RNA) where: Base-Base interactions energy: -249.749 where: short stacking energy: -116.192 Base-Backbone interact. energy: -0.746 local terms energy: -139.696196 where: bonds (distance) C4'-P energy: -33.426 bonds (distance) P-C4' energy: -34.246 flat angles C4'-P-C4' energy: -31.824 flat angles P-C4'-P energy: -14.485 tors. eta vs tors. theta energy: -25.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -473.422637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.422637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.422637 (E_RNA) where: Base-Base interactions energy: -317.423 where: short stacking energy: -141.523 Base-Backbone interact. energy: -0.435 local terms energy: -155.564391 where: bonds (distance) C4'-P energy: -31.000 bonds (distance) P-C4' energy: -38.748 flat angles C4'-P-C4' energy: -28.086 flat angles P-C4'-P energy: -16.191 tors. eta vs tors. theta energy: -41.539 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: 8 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -313.075568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.075568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.075568 (E_RNA) where: Base-Base interactions energy: -179.449 where: short stacking energy: -89.336 Base-Backbone interact. energy: -0.324 local terms energy: -133.302706 where: bonds (distance) C4'-P energy: -27.103 bonds (distance) P-C4' energy: -35.780 flat angles C4'-P-C4' energy: -31.900 flat angles P-C4'-P energy: -23.833 tors. eta vs tors. theta energy: -14.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -169.585500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.585500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.585500 (E_RNA) where: Base-Base interactions energy: -65.475 where: short stacking energy: -51.310 Base-Backbone interact. energy: 3.087 local terms energy: -107.196599 where: bonds (distance) C4'-P energy: -34.384 bonds (distance) P-C4' energy: -27.715 flat angles C4'-P-C4' energy: -27.818 flat angles P-C4'-P energy: -23.251 tors. eta vs tors. theta energy: 5.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -636.721810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.721810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.721810 (E_RNA) where: Base-Base interactions energy: -428.367 where: short stacking energy: -176.940 Base-Backbone interact. energy: -0.008 local terms energy: -208.347211 where: bonds (distance) C4'-P energy: -40.334 bonds (distance) P-C4' energy: -44.777 flat angles C4'-P-C4' energy: -45.128 flat angles P-C4'-P energy: -28.565 tors. eta vs tors. theta energy: -49.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -632.864934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.864934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.864934 (E_RNA) where: Base-Base interactions energy: -432.904 where: short stacking energy: -174.847 Base-Backbone interact. energy: -1.545 local terms energy: -198.416292 where: bonds (distance) C4'-P energy: -38.437 bonds (distance) P-C4' energy: -37.056 flat angles C4'-P-C4' energy: -43.637 flat angles P-C4'-P energy: -28.710 tors. eta vs tors. theta energy: -50.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -589.675427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.675427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.675427 (E_RNA) where: Base-Base interactions energy: -398.801 where: short stacking energy: -171.455 Base-Backbone interact. energy: -0.356 local terms energy: -190.518389 where: bonds (distance) C4'-P energy: -37.280 bonds (distance) P-C4' energy: -36.749 flat angles C4'-P-C4' energy: -38.313 flat angles P-C4'-P energy: -26.207 tors. eta vs tors. theta energy: -51.970 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: 4 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -568.279167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.279167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.279167 (E_RNA) where: Base-Base interactions energy: -404.550 where: short stacking energy: -156.364 Base-Backbone interact. energy: -1.065 local terms energy: -162.664466 where: bonds (distance) C4'-P energy: -31.648 bonds (distance) P-C4' energy: -35.388 flat angles C4'-P-C4' energy: -34.949 flat angles P-C4'-P energy: -14.530 tors. eta vs tors. theta energy: -46.149 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: 2 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -490.040013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.040013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.040013 (E_RNA) where: Base-Base interactions energy: -341.398 where: short stacking energy: -130.202 Base-Backbone interact. energy: 0.118 local terms energy: -148.760021 where: bonds (distance) C4'-P energy: -30.127 bonds (distance) P-C4' energy: -25.257 flat angles C4'-P-C4' energy: -32.646 flat angles P-C4'-P energy: -25.754 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: 6, replica: 6 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -469.497995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.497995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.497995 (E_RNA) where: Base-Base interactions energy: -314.315 where: short stacking energy: -129.370 Base-Backbone interact. energy: 0.738 local terms energy: -155.921592 where: bonds (distance) C4'-P energy: -29.461 bonds (distance) P-C4' energy: -31.523 flat angles C4'-P-C4' energy: -35.555 flat angles P-C4'-P energy: -26.204 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: 7, replica: 7 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -501.969663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.969663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.969663 (E_RNA) where: Base-Base interactions energy: -335.754 where: short stacking energy: -138.302 Base-Backbone interact. energy: -1.034 local terms energy: -165.181582 where: bonds (distance) C4'-P energy: -34.740 bonds (distance) P-C4' energy: -35.466 flat angles C4'-P-C4' energy: -42.478 flat angles P-C4'-P energy: -18.713 tors. eta vs tors. theta energy: -33.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -370.233324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.233324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.233324 (E_RNA) where: Base-Base interactions energy: -224.692 where: short stacking energy: -109.494 Base-Backbone interact. energy: -0.592 local terms energy: -144.949264 where: bonds (distance) C4'-P energy: -28.718 bonds (distance) P-C4' energy: -40.012 flat angles C4'-P-C4' energy: -29.005 flat angles P-C4'-P energy: -23.802 tors. eta vs tors. theta energy: -23.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -296.042267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.042267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.042267 (E_RNA) where: Base-Base interactions energy: -171.560 where: short stacking energy: -88.222 Base-Backbone interact. energy: 0.282 local terms energy: -124.764523 where: bonds (distance) C4'-P energy: -34.419 bonds (distance) P-C4' energy: -28.789 flat angles C4'-P-C4' energy: -27.147 flat angles P-C4'-P energy: -19.920 tors. eta vs tors. theta energy: -14.489 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: 1 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -164.996806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.996806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.996806 (E_RNA) where: Base-Base interactions energy: -71.682 where: short stacking energy: -64.457 Base-Backbone interact. energy: -0.295 local terms energy: -93.019563 where: bonds (distance) C4'-P energy: -26.706 bonds (distance) P-C4' energy: -31.143 flat angles C4'-P-C4' energy: -18.810 flat angles P-C4'-P energy: -14.401 tors. eta vs tors. theta energy: -1.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -632.472106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.472106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.472106 (E_RNA) where: Base-Base interactions energy: -438.475 where: short stacking energy: -173.621 Base-Backbone interact. energy: -1.234 local terms energy: -192.762525 where: bonds (distance) C4'-P energy: -36.095 bonds (distance) P-C4' energy: -34.413 flat angles C4'-P-C4' energy: -42.180 flat angles P-C4'-P energy: -31.717 tors. eta vs tors. theta energy: -48.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -644.887017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.887017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.887017 (E_RNA) where: Base-Base interactions energy: -450.086 where: short stacking energy: -183.352 Base-Backbone interact. energy: -0.262 local terms energy: -194.538683 where: bonds (distance) C4'-P energy: -32.434 bonds (distance) P-C4' energy: -41.610 flat angles C4'-P-C4' energy: -36.259 flat angles P-C4'-P energy: -30.979 tors. eta vs tors. theta energy: -53.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -590.560103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.560103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.560103 (E_RNA) where: Base-Base interactions energy: -411.166 where: short stacking energy: -166.394 Base-Backbone interact. energy: 1.504 local terms energy: -180.897723 where: bonds (distance) C4'-P energy: -31.311 bonds (distance) P-C4' energy: -42.683 flat angles C4'-P-C4' energy: -30.249 flat angles P-C4'-P energy: -27.302 tors. eta vs tors. theta energy: -49.353 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: 4 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -569.287682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.287682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.287682 (E_RNA) where: Base-Base interactions energy: -396.162 where: short stacking energy: -162.544 Base-Backbone interact. energy: -0.814 local terms energy: -172.311528 where: bonds (distance) C4'-P energy: -25.048 bonds (distance) P-C4' energy: -37.807 flat angles C4'-P-C4' energy: -42.530 flat angles P-C4'-P energy: -18.987 tors. eta vs tors. theta energy: -47.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -501.650662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.650662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.650662 (E_RNA) where: Base-Base interactions energy: -336.510 where: short stacking energy: -136.159 Base-Backbone interact. energy: -1.175 local terms energy: -163.964903 where: bonds (distance) C4'-P energy: -38.046 bonds (distance) P-C4' energy: -40.118 flat angles C4'-P-C4' energy: -35.393 flat angles P-C4'-P energy: -19.465 tors. eta vs tors. theta energy: -30.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -517.574217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.574217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.574217 (E_RNA) where: Base-Base interactions energy: -363.602 where: short stacking energy: -160.021 Base-Backbone interact. energy: -1.130 local terms energy: -152.842678 where: bonds (distance) C4'-P energy: -30.178 bonds (distance) P-C4' energy: -32.112 flat angles C4'-P-C4' energy: -32.283 flat angles P-C4'-P energy: -12.433 tors. eta vs tors. theta energy: -45.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -451.064543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.064543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.064543 (E_RNA) where: Base-Base interactions energy: -291.647 where: short stacking energy: -121.956 Base-Backbone interact. energy: 0.152 local terms energy: -159.570094 where: bonds (distance) C4'-P energy: -25.664 bonds (distance) P-C4' energy: -36.456 flat angles C4'-P-C4' energy: -44.968 flat angles P-C4'-P energy: -21.147 tors. eta vs tors. theta energy: -31.336 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: 9 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -356.558280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.558280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.558280 (E_RNA) where: Base-Base interactions energy: -232.427 where: short stacking energy: -96.601 Base-Backbone interact. energy: -1.575 local terms energy: -122.556396 where: bonds (distance) C4'-P energy: -21.276 bonds (distance) P-C4' energy: -34.587 flat angles C4'-P-C4' energy: -33.103 flat angles P-C4'-P energy: -20.438 tors. eta vs tors. theta energy: -13.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -303.935886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.935886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.935886 (E_RNA) where: Base-Base interactions energy: -174.535 where: short stacking energy: -103.347 Base-Backbone interact. energy: 0.222 local terms energy: -129.623263 where: bonds (distance) C4'-P energy: -34.882 bonds (distance) P-C4' energy: -28.285 flat angles C4'-P-C4' energy: -27.204 flat angles P-C4'-P energy: -23.682 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: 10, replica: 1 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -159.620826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.620826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.620826 (E_RNA) where: Base-Base interactions energy: -54.362 where: short stacking energy: -46.162 Base-Backbone interact. energy: -1.724 local terms energy: -103.534545 where: bonds (distance) C4'-P energy: -21.119 bonds (distance) P-C4' energy: -34.027 flat angles C4'-P-C4' energy: -29.469 flat angles P-C4'-P energy: -23.717 tors. eta vs tors. theta energy: 4.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -649.813973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.813973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.813973 (E_RNA) where: Base-Base interactions energy: -458.666 where: short stacking energy: -188.572 Base-Backbone interact. energy: 0.841 local terms energy: -191.989662 where: bonds (distance) C4'-P energy: -36.232 bonds (distance) P-C4' energy: -35.519 flat angles C4'-P-C4' energy: -34.814 flat angles P-C4'-P energy: -28.233 tors. eta vs tors. theta energy: -57.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -618.366665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.366665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.366665 (E_RNA) where: Base-Base interactions energy: -435.569 where: short stacking energy: -178.453 Base-Backbone interact. energy: -0.806 local terms energy: -181.991198 where: bonds (distance) C4'-P energy: -34.227 bonds (distance) P-C4' energy: -34.851 flat angles C4'-P-C4' energy: -37.189 flat angles P-C4'-P energy: -28.843 tors. eta vs tors. theta energy: -46.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -578.716805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.716805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.716805 (E_RNA) where: Base-Base interactions energy: -383.136 where: short stacking energy: -167.415 Base-Backbone interact. energy: -0.462 local terms energy: -195.118908 where: bonds (distance) C4'-P energy: -33.707 bonds (distance) P-C4' energy: -37.890 flat angles C4'-P-C4' energy: -37.148 flat angles P-C4'-P energy: -31.605 tors. eta vs tors. theta energy: -54.769 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: 4 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -544.213129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.213129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.213129 (E_RNA) where: Base-Base interactions energy: -375.318 where: short stacking energy: -158.834 Base-Backbone interact. energy: -0.956 local terms energy: -167.939362 where: bonds (distance) C4'-P energy: -35.408 bonds (distance) P-C4' energy: -31.472 flat angles C4'-P-C4' energy: -36.831 flat angles P-C4'-P energy: -23.123 tors. eta vs tors. theta energy: -41.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -524.210401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.210401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.210401 (E_RNA) where: Base-Base interactions energy: -362.927 where: short stacking energy: -138.193 Base-Backbone interact. energy: -0.338 local terms energy: -160.946050 where: bonds (distance) C4'-P energy: -31.035 bonds (distance) P-C4' energy: -39.505 flat angles C4'-P-C4' energy: -31.227 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -33.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -501.388814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.388814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.388814 (E_RNA) where: Base-Base interactions energy: -339.653 where: short stacking energy: -136.400 Base-Backbone interact. energy: 0.195 local terms energy: -161.930738 where: bonds (distance) C4'-P energy: -31.891 bonds (distance) P-C4' energy: -32.786 flat angles C4'-P-C4' energy: -33.451 flat angles P-C4'-P energy: -28.148 tors. eta vs tors. theta energy: -35.655 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: 164 Temperature: 1.200000 Total energy: -468.957054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.957054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.957054 (E_RNA) where: Base-Base interactions energy: -316.535 where: short stacking energy: -130.171 Base-Backbone interact. energy: -1.650 local terms energy: -150.771879 where: bonds (distance) C4'-P energy: -34.029 bonds (distance) P-C4' energy: -30.559 flat angles C4'-P-C4' energy: -36.686 flat angles P-C4'-P energy: -22.875 tors. eta vs tors. theta energy: -26.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -363.481606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.481606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.481606 (E_RNA) where: Base-Base interactions energy: -220.402 where: short stacking energy: -110.839 Base-Backbone interact. energy: -0.749 local terms energy: -142.331098 where: bonds (distance) C4'-P energy: -35.649 bonds (distance) P-C4' energy: -31.354 flat angles C4'-P-C4' energy: -29.981 flat angles P-C4'-P energy: -25.769 tors. eta vs tors. theta energy: -19.577 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: 8 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -259.371758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.371758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.371758 (E_RNA) where: Base-Base interactions energy: -133.296 where: short stacking energy: -71.325 Base-Backbone interact. energy: 0.253 local terms energy: -126.328881 where: bonds (distance) C4'-P energy: -33.446 bonds (distance) P-C4' energy: -31.099 flat angles C4'-P-C4' energy: -35.311 flat angles P-C4'-P energy: -23.554 tors. eta vs tors. theta energy: -2.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -168.396724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.396724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.396724 (E_RNA) where: Base-Base interactions energy: -67.600 where: short stacking energy: -42.408 Base-Backbone interact. energy: -0.709 local terms energy: -100.088542 where: bonds (distance) C4'-P energy: -27.991 bonds (distance) P-C4' energy: -30.869 flat angles C4'-P-C4' energy: -24.085 flat angles P-C4'-P energy: -19.434 tors. eta vs tors. theta energy: 2.291 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: 1, replica: 3 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -662.863277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.863277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.863277 (E_RNA) where: Base-Base interactions energy: -443.357 where: short stacking energy: -191.619 Base-Backbone interact. energy: -0.999 local terms energy: -218.507124 where: bonds (distance) C4'-P energy: -41.011 bonds (distance) P-C4' energy: -44.595 flat angles C4'-P-C4' energy: -46.968 flat angles P-C4'-P energy: -30.960 tors. eta vs tors. theta energy: -54.973 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: 10 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -621.711266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.711266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.711266 (E_RNA) where: Base-Base interactions energy: -429.820 where: short stacking energy: -168.774 Base-Backbone interact. energy: -1.063 local terms energy: -190.827895 where: bonds (distance) C4'-P energy: -36.685 bonds (distance) P-C4' energy: -34.517 flat angles C4'-P-C4' energy: -36.603 flat angles P-C4'-P energy: -33.060 tors. eta vs tors. theta energy: -49.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -625.246681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.246681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.246681 (E_RNA) where: Base-Base interactions energy: -424.997 where: short stacking energy: -170.944 Base-Backbone interact. energy: -0.847 local terms energy: -199.402711 where: bonds (distance) C4'-P energy: -41.157 bonds (distance) P-C4' energy: -32.144 flat angles C4'-P-C4' energy: -42.169 flat angles P-C4'-P energy: -32.400 tors. eta vs tors. theta energy: -51.533 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: 2 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -554.707414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.707414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.707414 (E_RNA) where: Base-Base interactions energy: -379.962 where: short stacking energy: -165.278 Base-Backbone interact. energy: -1.978 local terms energy: -172.767429 where: bonds (distance) C4'-P energy: -33.451 bonds (distance) P-C4' energy: -35.694 flat angles C4'-P-C4' energy: -42.832 flat angles P-C4'-P energy: -17.978 tors. eta vs tors. theta energy: -42.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -539.184094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.184094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.184094 (E_RNA) where: Base-Base interactions energy: -360.435 where: short stacking energy: -147.147 Base-Backbone interact. energy: -1.035 local terms energy: -177.715026 where: bonds (distance) C4'-P energy: -30.636 bonds (distance) P-C4' energy: -38.396 flat angles C4'-P-C4' energy: -41.276 flat angles P-C4'-P energy: -23.720 tors. eta vs tors. theta energy: -43.687 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: 7 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -510.685496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.685496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.685496 (E_RNA) where: Base-Base interactions energy: -342.069 where: short stacking energy: -152.519 Base-Backbone interact. energy: -0.185 local terms energy: -168.431558 where: bonds (distance) C4'-P energy: -34.391 bonds (distance) P-C4' energy: -30.459 flat angles C4'-P-C4' energy: -34.870 flat angles P-C4'-P energy: -25.947 tors. eta vs tors. theta energy: -42.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -472.322609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.322609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.322609 (E_RNA) where: Base-Base interactions energy: -314.908 where: short stacking energy: -125.011 Base-Backbone interact. energy: -0.776 local terms energy: -156.638115 where: bonds (distance) C4'-P energy: -35.701 bonds (distance) P-C4' energy: -37.889 flat angles C4'-P-C4' energy: -33.703 flat angles P-C4'-P energy: -20.904 tors. eta vs tors. theta energy: -28.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -389.915357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.915357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.915357 (E_RNA) where: Base-Base interactions energy: -228.254 where: short stacking energy: -108.477 Base-Backbone interact. energy: 0.026 local terms energy: -161.687420 where: bonds (distance) C4'-P energy: -37.508 bonds (distance) P-C4' energy: -39.043 flat angles C4'-P-C4' energy: -40.267 flat angles P-C4'-P energy: -21.385 tors. eta vs tors. theta energy: -23.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -268.023585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.023585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.023585 (E_RNA) where: Base-Base interactions energy: -141.228 where: short stacking energy: -68.783 Base-Backbone interact. energy: -1.593 local terms energy: -125.201993 where: bonds (distance) C4'-P energy: -26.834 bonds (distance) P-C4' energy: -37.554 flat angles C4'-P-C4' energy: -28.881 flat angles P-C4'-P energy: -28.544 tors. eta vs tors. theta energy: -3.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -238.546482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.546482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.546482 (E_RNA) where: Base-Base interactions energy: -131.236 where: short stacking energy: -64.749 Base-Backbone interact. energy: -0.070 local terms energy: -107.240497 where: bonds (distance) C4'-P energy: -20.355 bonds (distance) P-C4' energy: -31.789 flat angles C4'-P-C4' energy: -29.823 flat angles P-C4'-P energy: -19.928 tors. eta vs tors. theta energy: -5.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -649.125505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.125505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.125505 (E_RNA) where: Base-Base interactions energy: -446.721 where: short stacking energy: -187.351 Base-Backbone interact. energy: 1.461 local terms energy: -203.865377 where: bonds (distance) C4'-P energy: -33.929 bonds (distance) P-C4' energy: -38.390 flat angles C4'-P-C4' energy: -41.863 flat angles P-C4'-P energy: -28.238 tors. eta vs tors. theta energy: -61.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -631.591071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.591071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.591071 (E_RNA) where: Base-Base interactions energy: -428.031 where: short stacking energy: -171.790 Base-Backbone interact. energy: -0.144 local terms energy: -203.416457 where: bonds (distance) C4'-P energy: -35.210 bonds (distance) P-C4' energy: -41.837 flat angles C4'-P-C4' energy: -44.376 flat angles P-C4'-P energy: -27.031 tors. eta vs tors. theta energy: -54.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -607.062689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.062689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.062689 (E_RNA) where: Base-Base interactions energy: -419.044 where: short stacking energy: -174.635 Base-Backbone interact. energy: -0.284 local terms energy: -187.734260 where: bonds (distance) C4'-P energy: -37.514 bonds (distance) P-C4' energy: -34.729 flat angles C4'-P-C4' energy: -40.459 flat angles P-C4'-P energy: -24.972 tors. eta vs tors. theta energy: -50.060 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: 2 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -529.441590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.441590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.441590 (E_RNA) where: Base-Base interactions energy: -360.861 where: short stacking energy: -164.274 Base-Backbone interact. energy: -0.190 local terms energy: -168.390101 where: bonds (distance) C4'-P energy: -32.347 bonds (distance) P-C4' energy: -34.299 flat angles C4'-P-C4' energy: -37.661 flat angles P-C4'-P energy: -23.499 tors. eta vs tors. theta energy: -40.584 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: 5, replica: 7 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -529.543974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.543974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.543974 (E_RNA) where: Base-Base interactions energy: -357.814 where: short stacking energy: -152.644 Base-Backbone interact. energy: 0.230 local terms energy: -171.960638 where: bonds (distance) C4'-P energy: -35.009 bonds (distance) P-C4' energy: -30.187 flat angles C4'-P-C4' energy: -35.707 flat angles P-C4'-P energy: -24.738 tors. eta vs tors. theta energy: -46.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -516.434378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.434378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.434378 (E_RNA) where: Base-Base interactions energy: -359.604 where: short stacking energy: -138.870 Base-Backbone interact. energy: -0.295 local terms energy: -156.534866 where: bonds (distance) C4'-P energy: -32.623 bonds (distance) P-C4' energy: -35.510 flat angles C4'-P-C4' energy: -34.366 flat angles P-C4'-P energy: -24.272 tors. eta vs tors. theta energy: -29.764 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: 6 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -460.286508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.286508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.286508 (E_RNA) where: Base-Base interactions energy: -308.767 where: short stacking energy: -129.852 Base-Backbone interact. energy: -0.523 local terms energy: -150.996486 where: bonds (distance) C4'-P energy: -30.029 bonds (distance) P-C4' energy: -35.214 flat angles C4'-P-C4' energy: -40.679 flat angles P-C4'-P energy: -14.208 tors. eta vs tors. theta energy: -30.867 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: 8, replica: 9 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -368.202545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.202545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.202545 (E_RNA) where: Base-Base interactions energy: -220.147 where: short stacking energy: -106.277 Base-Backbone interact. energy: 0.520 local terms energy: -148.575430 where: bonds (distance) C4'-P energy: -23.271 bonds (distance) P-C4' energy: -37.192 flat angles C4'-P-C4' energy: -40.400 flat angles P-C4'-P energy: -23.511 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: 9, replica: 8 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -284.013808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.013808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.013808 (E_RNA) where: Base-Base interactions energy: -147.949 where: short stacking energy: -68.285 Base-Backbone interact. energy: 2.426 local terms energy: -138.490835 where: bonds (distance) C4'-P energy: -34.199 bonds (distance) P-C4' energy: -34.383 flat angles C4'-P-C4' energy: -35.152 flat angles P-C4'-P energy: -28.684 tors. eta vs tors. theta energy: -6.073 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: 1 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -209.299930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.299930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.299930 (E_RNA) where: Base-Base interactions energy: -95.977 where: short stacking energy: -65.669 Base-Backbone interact. energy: -0.652 local terms energy: -112.671732 where: bonds (distance) C4'-P energy: -35.844 bonds (distance) P-C4' energy: -26.869 flat angles C4'-P-C4' energy: -28.486 flat angles P-C4'-P energy: -18.701 tors. eta vs tors. theta energy: -2.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -650.892699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.892699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.892699 (E_RNA) where: Base-Base interactions energy: -445.892 where: short stacking energy: -188.655 Base-Backbone interact. energy: -0.930 local terms energy: -204.071423 where: bonds (distance) C4'-P energy: -34.081 bonds (distance) P-C4' energy: -40.066 flat angles C4'-P-C4' energy: -42.613 flat angles P-C4'-P energy: -29.135 tors. eta vs tors. theta energy: -58.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -621.482583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.482583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.482583 (E_RNA) where: Base-Base interactions energy: -424.225 where: short stacking energy: -191.652 Base-Backbone interact. energy: -0.117 local terms energy: -197.140606 where: bonds (distance) C4'-P energy: -33.727 bonds (distance) P-C4' energy: -36.543 flat angles C4'-P-C4' energy: -41.736 flat angles P-C4'-P energy: -27.522 tors. eta vs tors. theta energy: -57.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -617.711805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.711805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.711805 (E_RNA) where: Base-Base interactions energy: -430.630 where: short stacking energy: -167.127 Base-Backbone interact. energy: -0.469 local terms energy: -186.612859 where: bonds (distance) C4'-P energy: -35.083 bonds (distance) P-C4' energy: -31.578 flat angles C4'-P-C4' energy: -38.750 flat angles P-C4'-P energy: -28.217 tors. eta vs tors. theta energy: -52.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -591.199510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.199510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.199510 (E_RNA) where: Base-Base interactions energy: -410.561 where: short stacking energy: -179.389 Base-Backbone interact. energy: -0.808 local terms energy: -179.830293 where: bonds (distance) C4'-P energy: -32.653 bonds (distance) P-C4' energy: -33.460 flat angles C4'-P-C4' energy: -36.738 flat angles P-C4'-P energy: -25.715 tors. eta vs tors. theta energy: -51.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -508.165875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.165875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.165875 (E_RNA) where: Base-Base interactions energy: -334.913 where: short stacking energy: -143.421 Base-Backbone interact. energy: 0.958 local terms energy: -174.210670 where: bonds (distance) C4'-P energy: -34.817 bonds (distance) P-C4' energy: -41.443 flat angles C4'-P-C4' energy: -37.479 flat angles P-C4'-P energy: -23.949 tors. eta vs tors. theta energy: -36.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -482.322591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.322591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.322591 (E_RNA) where: Base-Base interactions energy: -328.944 where: short stacking energy: -146.590 Base-Backbone interact. energy: -0.185 local terms energy: -153.194070 where: bonds (distance) C4'-P energy: -36.395 bonds (distance) P-C4' energy: -28.205 flat angles C4'-P-C4' energy: -32.536 flat angles P-C4'-P energy: -26.014 tors. eta vs tors. theta energy: -30.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -525.644476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.644476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.644476 (E_RNA) where: Base-Base interactions energy: -361.772 where: short stacking energy: -144.538 Base-Backbone interact. energy: -0.962 local terms energy: -162.909812 where: bonds (distance) C4'-P energy: -32.613 bonds (distance) P-C4' energy: -34.641 flat angles C4'-P-C4' energy: -31.976 flat angles P-C4'-P energy: -26.041 tors. eta vs tors. theta energy: -37.640 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: 9 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -370.460097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.460097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.460097 (E_RNA) where: Base-Base interactions energy: -223.812 where: short stacking energy: -92.562 Base-Backbone interact. energy: -0.605 local terms energy: -146.043641 where: bonds (distance) C4'-P energy: -31.412 bonds (distance) P-C4' energy: -35.749 flat angles C4'-P-C4' energy: -36.439 flat angles P-C4'-P energy: -22.236 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: 9, replica: 8 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -290.188403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.188403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.188403 (E_RNA) where: Base-Base interactions energy: -151.733 where: short stacking energy: -82.105 Base-Backbone interact. energy: -1.935 local terms energy: -136.520653 where: bonds (distance) C4'-P energy: -30.657 bonds (distance) P-C4' energy: -38.503 flat angles C4'-P-C4' energy: -32.484 flat angles P-C4'-P energy: -23.305 tors. eta vs tors. theta energy: -11.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -165.568104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.568104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.568104 (E_RNA) where: Base-Base interactions energy: -50.667 where: short stacking energy: -45.647 Base-Backbone interact. energy: -0.645 local terms energy: -114.256337 where: bonds (distance) C4'-P energy: -32.764 bonds (distance) P-C4' energy: -36.733 flat angles C4'-P-C4' energy: -25.935 flat angles P-C4'-P energy: -22.387 tors. eta vs tors. theta energy: 3.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -655.919877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.919877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.919877 (E_RNA) where: Base-Base interactions energy: -454.051 where: short stacking energy: -195.699 Base-Backbone interact. energy: -0.917 local terms energy: -200.951833 where: bonds (distance) C4'-P energy: -36.870 bonds (distance) P-C4' energy: -40.299 flat angles C4'-P-C4' energy: -44.489 flat angles P-C4'-P energy: -24.872 tors. eta vs tors. theta energy: -54.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -639.741163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.741163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.741163 (E_RNA) where: Base-Base interactions energy: -431.100 where: short stacking energy: -194.446 Base-Backbone interact. energy: -0.584 local terms energy: -208.057315 where: bonds (distance) C4'-P energy: -39.794 bonds (distance) P-C4' energy: -39.467 flat angles C4'-P-C4' energy: -41.506 flat angles P-C4'-P energy: -32.233 tors. eta vs tors. theta energy: -55.057 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: 3, replica: 10 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -622.314062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.314062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.314062 (E_RNA) where: Base-Base interactions energy: -427.205 where: short stacking energy: -177.303 Base-Backbone interact. energy: -0.851 local terms energy: -194.257347 where: bonds (distance) C4'-P energy: -38.573 bonds (distance) P-C4' energy: -28.853 flat angles C4'-P-C4' energy: -45.070 flat angles P-C4'-P energy: -28.707 tors. eta vs tors. theta energy: -53.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -581.551067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.551067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.551067 (E_RNA) where: Base-Base interactions energy: -407.020 where: short stacking energy: -157.639 Base-Backbone interact. energy: -0.723 local terms energy: -173.808280 where: bonds (distance) C4'-P energy: -29.512 bonds (distance) P-C4' energy: -41.348 flat angles C4'-P-C4' energy: -32.212 flat angles P-C4'-P energy: -20.167 tors. eta vs tors. theta energy: -50.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -540.287530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.287530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.287530 (E_RNA) where: Base-Base interactions energy: -354.935 where: short stacking energy: -153.989 Base-Backbone interact. energy: -0.166 local terms energy: -185.186481 where: bonds (distance) C4'-P energy: -37.846 bonds (distance) P-C4' energy: -38.491 flat angles C4'-P-C4' energy: -42.573 flat angles P-C4'-P energy: -23.571 tors. eta vs tors. theta energy: -42.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -460.868934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.868934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.868934 (E_RNA) where: Base-Base interactions energy: -302.965 where: short stacking energy: -125.706 Base-Backbone interact. energy: -0.700 local terms energy: -157.204697 where: bonds (distance) C4'-P energy: -30.251 bonds (distance) P-C4' energy: -41.867 flat angles C4'-P-C4' energy: -31.757 flat angles P-C4'-P energy: -26.223 tors. eta vs tors. theta energy: -27.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -509.022469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.022469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.022469 (E_RNA) where: Base-Base interactions energy: -351.597 where: short stacking energy: -134.381 Base-Backbone interact. energy: -0.035 local terms energy: -157.390295 where: bonds (distance) C4'-P energy: -32.670 bonds (distance) P-C4' energy: -39.926 flat angles C4'-P-C4' energy: -30.358 flat angles P-C4'-P energy: -18.086 tors. eta vs tors. theta energy: -36.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -359.289813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.289813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.289813 (E_RNA) where: Base-Base interactions energy: -225.100 where: short stacking energy: -119.275 Base-Backbone interact. energy: -2.539 local terms energy: -131.650859 where: bonds (distance) C4'-P energy: -28.752 bonds (distance) P-C4' energy: -29.199 flat angles C4'-P-C4' energy: -31.519 flat angles P-C4'-P energy: -17.529 tors. eta vs tors. theta energy: -24.652 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: 9, replica: 8 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -347.256179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.256179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.256179 (E_RNA) where: Base-Base interactions energy: -221.168 where: short stacking energy: -103.352 Base-Backbone interact. energy: -0.231 local terms energy: -125.856625 where: bonds (distance) C4'-P energy: -32.719 bonds (distance) P-C4' energy: -29.507 flat angles C4'-P-C4' energy: -27.823 flat angles P-C4'-P energy: -17.741 tors. eta vs tors. theta energy: -18.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -152.769071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.769071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.769071 (E_RNA) where: Base-Base interactions energy: -41.956 where: short stacking energy: -40.529 Base-Backbone interact. energy: -0.877 local terms energy: -109.936585 where: bonds (distance) C4'-P energy: -39.373 bonds (distance) P-C4' energy: -34.614 flat angles C4'-P-C4' energy: -33.566 flat angles P-C4'-P energy: -7.708 tors. eta vs tors. theta energy: 5.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -658.673108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.673108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.673108 (E_RNA) where: Base-Base interactions energy: -453.674 where: short stacking energy: -200.890 Base-Backbone interact. energy: -0.770 local terms energy: -204.229573 where: bonds (distance) C4'-P energy: -34.934 bonds (distance) P-C4' energy: -40.361 flat angles C4'-P-C4' energy: -43.532 flat angles P-C4'-P energy: -28.036 tors. eta vs tors. theta energy: -57.366 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: 10 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -617.763118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.763118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.763118 (E_RNA) where: Base-Base interactions energy: -415.788 where: short stacking energy: -172.398 Base-Backbone interact. energy: -1.085 local terms energy: -200.889724 where: bonds (distance) C4'-P energy: -39.512 bonds (distance) P-C4' energy: -34.118 flat angles C4'-P-C4' energy: -42.933 flat angles P-C4'-P energy: -28.751 tors. eta vs tors. theta energy: -55.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -617.831752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.831752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.831752 (E_RNA) where: Base-Base interactions energy: -411.796 where: short stacking energy: -183.497 Base-Backbone interact. energy: -1.813 local terms energy: -204.223002 where: bonds (distance) C4'-P energy: -34.846 bonds (distance) P-C4' energy: -39.528 flat angles C4'-P-C4' energy: -42.281 flat angles P-C4'-P energy: -26.677 tors. eta vs tors. theta energy: -60.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -562.456001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.456001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.456001 (E_RNA) where: Base-Base interactions energy: -393.326 where: short stacking energy: -157.843 Base-Backbone interact. energy: -1.519 local terms energy: -167.611574 where: bonds (distance) C4'-P energy: -33.196 bonds (distance) P-C4' energy: -33.446 flat angles C4'-P-C4' energy: -31.817 flat angles P-C4'-P energy: -20.611 tors. eta vs tors. theta energy: -48.542 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: 5, replica: 2 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -536.280853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.280853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.280853 (E_RNA) where: Base-Base interactions energy: -357.042 where: short stacking energy: -155.965 Base-Backbone interact. energy: 1.139 local terms energy: -180.377813 where: bonds (distance) C4'-P energy: -41.425 bonds (distance) P-C4' energy: -37.104 flat angles C4'-P-C4' energy: -36.714 flat angles P-C4'-P energy: -21.999 tors. eta vs tors. theta energy: -43.135 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: 4 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -526.860430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.860430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.860430 (E_RNA) where: Base-Base interactions energy: -366.966 where: short stacking energy: -141.432 Base-Backbone interact. energy: 0.740 local terms energy: -160.634655 where: bonds (distance) C4'-P energy: -36.366 bonds (distance) P-C4' energy: -32.680 flat angles C4'-P-C4' energy: -33.158 flat angles P-C4'-P energy: -18.587 tors. eta vs tors. theta energy: -39.843 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: 7, replica: 6 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -452.738900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.738900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.738900 (E_RNA) where: Base-Base interactions energy: -309.638 where: short stacking energy: -127.867 Base-Backbone interact. energy: -0.358 local terms energy: -142.742929 where: bonds (distance) C4'-P energy: -27.912 bonds (distance) P-C4' energy: -34.319 flat angles C4'-P-C4' energy: -34.211 flat angles P-C4'-P energy: -17.654 tors. eta vs tors. theta energy: -28.646 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: 9 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -347.354591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.354591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.354591 (E_RNA) where: Base-Base interactions energy: -210.660 where: short stacking energy: -104.888 Base-Backbone interact. energy: -0.366 local terms energy: -136.327908 where: bonds (distance) C4'-P energy: -26.170 bonds (distance) P-C4' energy: -33.982 flat angles C4'-P-C4' energy: -31.591 flat angles P-C4'-P energy: -22.222 tors. eta vs tors. theta energy: -22.362 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: 8 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -317.780034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.780034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.780034 (E_RNA) where: Base-Base interactions energy: -192.689 where: short stacking energy: -94.725 Base-Backbone interact. energy: -0.602 local terms energy: -124.488500 where: bonds (distance) C4'-P energy: -28.261 bonds (distance) P-C4' energy: -30.176 flat angles C4'-P-C4' energy: -32.022 flat angles P-C4'-P energy: -21.087 tors. eta vs tors. theta energy: -12.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -218.996164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.996164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.996164 (E_RNA) where: Base-Base interactions energy: -109.581 where: short stacking energy: -52.827 Base-Backbone interact. energy: -0.393 local terms energy: -109.021968 where: bonds (distance) C4'-P energy: -34.430 bonds (distance) P-C4' energy: -30.612 flat angles C4'-P-C4' energy: -29.926 flat angles P-C4'-P energy: -21.013 tors. eta vs tors. theta energy: 6.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -655.105463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.105463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.105463 (E_RNA) where: Base-Base interactions energy: -452.953 where: short stacking energy: -199.171 Base-Backbone interact. energy: -0.710 local terms energy: -201.442049 where: bonds (distance) C4'-P energy: -35.646 bonds (distance) P-C4' energy: -35.083 flat angles C4'-P-C4' energy: -36.766 flat angles P-C4'-P energy: -29.940 tors. eta vs tors. theta energy: -64.007 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: 10 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -616.889284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.889284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.889284 (E_RNA) where: Base-Base interactions energy: -421.055 where: short stacking energy: -165.713 Base-Backbone interact. energy: -1.172 local terms energy: -194.661713 where: bonds (distance) C4'-P energy: -37.037 bonds (distance) P-C4' energy: -37.801 flat angles C4'-P-C4' energy: -37.273 flat angles P-C4'-P energy: -27.624 tors. eta vs tors. theta energy: -54.927 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: 3, replica: 7 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -580.747868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.747868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.747868 (E_RNA) where: Base-Base interactions energy: -388.838 where: short stacking energy: -168.383 Base-Backbone interact. energy: -1.077 local terms energy: -190.833007 where: bonds (distance) C4'-P energy: -35.299 bonds (distance) P-C4' energy: -38.804 flat angles C4'-P-C4' energy: -44.401 flat angles P-C4'-P energy: -25.002 tors. eta vs tors. theta energy: -47.327 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: 5 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -586.428376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.428376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.428376 (E_RNA) where: Base-Base interactions energy: -401.518 where: short stacking energy: -175.477 Base-Backbone interact. energy: 0.332 local terms energy: -185.242396 where: bonds (distance) C4'-P energy: -33.387 bonds (distance) P-C4' energy: -34.039 flat angles C4'-P-C4' energy: -36.344 flat angles P-C4'-P energy: -26.292 tors. eta vs tors. theta energy: -55.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -527.909076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.909076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.909076 (E_RNA) where: Base-Base interactions energy: -355.832 where: short stacking energy: -147.051 Base-Backbone interact. energy: 2.163 local terms energy: -174.239541 where: bonds (distance) C4'-P energy: -27.869 bonds (distance) P-C4' energy: -37.346 flat angles C4'-P-C4' energy: -38.012 flat angles P-C4'-P energy: -27.646 tors. eta vs tors. theta energy: -43.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -510.167832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.167832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.167832 (E_RNA) where: Base-Base interactions energy: -334.942 where: short stacking energy: -138.858 Base-Backbone interact. energy: -0.470 local terms energy: -174.756128 where: bonds (distance) C4'-P energy: -37.940 bonds (distance) P-C4' energy: -34.381 flat angles C4'-P-C4' energy: -33.029 flat angles P-C4'-P energy: -26.815 tors. eta vs tors. theta energy: -42.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -354.221216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.221216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.221216 (E_RNA) where: Base-Base interactions energy: -223.227 where: short stacking energy: -100.678 Base-Backbone interact. energy: -0.759 local terms energy: -130.234536 where: bonds (distance) C4'-P energy: -28.534 bonds (distance) P-C4' energy: -32.596 flat angles C4'-P-C4' energy: -27.743 flat angles P-C4'-P energy: -20.573 tors. eta vs tors. theta energy: -20.788 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: 6 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -433.759124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.759124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.759124 (E_RNA) where: Base-Base interactions energy: -289.163 where: short stacking energy: -119.255 Base-Backbone interact. energy: 6.139 local terms energy: -150.734479 where: bonds (distance) C4'-P energy: -34.027 bonds (distance) P-C4' energy: -32.775 flat angles C4'-P-C4' energy: -34.689 flat angles P-C4'-P energy: -19.288 tors. eta vs tors. theta energy: -29.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -303.016973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.016973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.016973 (E_RNA) where: Base-Base interactions energy: -180.628 where: short stacking energy: -85.046 Base-Backbone interact. energy: -1.522 local terms energy: -120.867247 where: bonds (distance) C4'-P energy: -31.461 bonds (distance) P-C4' energy: -32.622 flat angles C4'-P-C4' energy: -36.197 flat angles P-C4'-P energy: -13.714 tors. eta vs tors. theta energy: -6.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -232.162558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.162558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.162558 (E_RNA) where: Base-Base interactions energy: -128.867 where: short stacking energy: -77.371 Base-Backbone interact. energy: -1.227 local terms energy: -102.068381 where: bonds (distance) C4'-P energy: -14.596 bonds (distance) P-C4' energy: -28.218 flat angles C4'-P-C4' energy: -35.580 flat angles P-C4'-P energy: -15.110 tors. eta vs tors. theta energy: -8.565 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: 3 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -656.235826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.235826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.235826 (E_RNA) where: Base-Base interactions energy: -443.917 where: short stacking energy: -185.905 Base-Backbone interact. energy: -0.557 local terms energy: -211.761628 where: bonds (distance) C4'-P energy: -38.490 bonds (distance) P-C4' energy: -40.336 flat angles C4'-P-C4' energy: -41.103 flat angles P-C4'-P energy: -34.331 tors. eta vs tors. theta energy: -57.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -617.625466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.625466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.625466 (E_RNA) where: Base-Base interactions energy: -411.190 where: short stacking energy: -174.612 Base-Backbone interact. energy: -0.570 local terms energy: -205.866414 where: bonds (distance) C4'-P energy: -37.508 bonds (distance) P-C4' energy: -39.375 flat angles C4'-P-C4' energy: -46.238 flat angles P-C4'-P energy: -34.529 tors. eta vs tors. theta energy: -48.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -602.707802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.707802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.707802 (E_RNA) where: Base-Base interactions energy: -410.747 where: short stacking energy: -169.971 Base-Backbone interact. energy: -0.454 local terms energy: -191.506666 where: bonds (distance) C4'-P energy: -39.633 bonds (distance) P-C4' energy: -35.303 flat angles C4'-P-C4' energy: -41.392 flat angles P-C4'-P energy: -24.416 tors. eta vs tors. theta energy: -50.763 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: 4, replica: 5 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -585.242966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.242966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.242966 (E_RNA) where: Base-Base interactions energy: -389.833 where: short stacking energy: -164.702 Base-Backbone interact. energy: 0.544 local terms energy: -195.953387 where: bonds (distance) C4'-P energy: -39.854 bonds (distance) P-C4' energy: -43.112 flat angles C4'-P-C4' energy: -36.800 flat angles P-C4'-P energy: -28.312 tors. eta vs tors. theta energy: -47.875 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: 4 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -541.862929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.862929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.862929 (E_RNA) where: Base-Base interactions energy: -363.480 where: short stacking energy: -148.685 Base-Backbone interact. energy: -0.486 local terms energy: -177.897151 where: bonds (distance) C4'-P energy: -39.409 bonds (distance) P-C4' energy: -33.646 flat angles C4'-P-C4' energy: -39.986 flat angles P-C4'-P energy: -18.579 tors. eta vs tors. theta energy: -46.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -476.544797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.544797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.544797 (E_RNA) where: Base-Base interactions energy: -311.320 where: short stacking energy: -128.063 Base-Backbone interact. energy: -0.687 local terms energy: -164.537859 where: bonds (distance) C4'-P energy: -35.325 bonds (distance) P-C4' energy: -39.479 flat angles C4'-P-C4' energy: -35.559 flat angles P-C4'-P energy: -21.174 tors. eta vs tors. theta energy: -33.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -348.881409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.881409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.881409 (E_RNA) where: Base-Base interactions energy: -195.635 where: short stacking energy: -102.975 Base-Backbone interact. energy: -0.747 local terms energy: -152.498897 where: bonds (distance) C4'-P energy: -37.645 bonds (distance) P-C4' energy: -34.343 flat angles C4'-P-C4' energy: -37.176 flat angles P-C4'-P energy: -21.638 tors. eta vs tors. theta energy: -21.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -442.721908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.721908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.721908 (E_RNA) where: Base-Base interactions energy: -293.661 where: short stacking energy: -107.914 Base-Backbone interact. energy: 0.791 local terms energy: -149.852375 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -39.531 flat angles C4'-P-C4' energy: -34.470 flat angles P-C4'-P energy: -23.629 tors. eta vs tors. theta energy: -28.670 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: 8 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -299.389086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.389086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.389086 (E_RNA) where: Base-Base interactions energy: -170.834 where: short stacking energy: -87.071 Base-Backbone interact. energy: -0.984 local terms energy: -127.571880 where: bonds (distance) C4'-P energy: -27.648 bonds (distance) P-C4' energy: -33.779 flat angles C4'-P-C4' energy: -24.158 flat angles P-C4'-P energy: -25.397 tors. eta vs tors. theta energy: -16.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -175.034152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.034152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.034152 (E_RNA) where: Base-Base interactions energy: -87.720 where: short stacking energy: -47.995 Base-Backbone interact. energy: -1.088 local terms energy: -86.226131 where: bonds (distance) C4'-P energy: -26.307 bonds (distance) P-C4' energy: -34.674 flat angles C4'-P-C4' energy: -22.264 flat angles P-C4'-P energy: -9.003 tors. eta vs tors. theta energy: 6.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -646.573916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.573916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.573916 (E_RNA) where: Base-Base interactions energy: -448.357 where: short stacking energy: -178.033 Base-Backbone interact. energy: -1.428 local terms energy: -196.788543 where: bonds (distance) C4'-P energy: -37.808 bonds (distance) P-C4' energy: -36.247 flat angles C4'-P-C4' energy: -45.661 flat angles P-C4'-P energy: -26.253 tors. eta vs tors. theta energy: -50.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -622.959713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.959713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.959713 (E_RNA) where: Base-Base interactions energy: -429.728 where: short stacking energy: -174.182 Base-Backbone interact. energy: -1.941 local terms energy: -191.290554 where: bonds (distance) C4'-P energy: -29.790 bonds (distance) P-C4' energy: -37.929 flat angles C4'-P-C4' energy: -42.460 flat angles P-C4'-P energy: -31.135 tors. eta vs tors. theta energy: -49.977 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: 3, replica: 7 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -615.013868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.013868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.013868 (E_RNA) where: Base-Base interactions energy: -429.560 where: short stacking energy: -181.305 Base-Backbone interact. energy: -0.726 local terms energy: -184.728669 where: bonds (distance) C4'-P energy: -34.039 bonds (distance) P-C4' energy: -35.079 flat angles C4'-P-C4' energy: -40.779 flat angles P-C4'-P energy: -24.194 tors. eta vs tors. theta energy: -50.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -574.082775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.082775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.082775 (E_RNA) where: Base-Base interactions energy: -382.957 where: short stacking energy: -166.635 Base-Backbone interact. energy: -0.762 local terms energy: -190.363224 where: bonds (distance) C4'-P energy: -35.872 bonds (distance) P-C4' energy: -41.724 flat angles C4'-P-C4' energy: -36.540 flat angles P-C4'-P energy: -29.509 tors. eta vs tors. theta energy: -46.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -496.774604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.774604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.774604 (E_RNA) where: Base-Base interactions energy: -335.940 where: short stacking energy: -132.557 Base-Backbone interact. energy: -0.863 local terms energy: -159.972389 where: bonds (distance) C4'-P energy: -30.314 bonds (distance) P-C4' energy: -29.008 flat angles C4'-P-C4' energy: -41.820 flat angles P-C4'-P energy: -23.593 tors. eta vs tors. theta energy: -35.237 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: 4 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -522.908938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.908938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.908938 (E_RNA) where: Base-Base interactions energy: -370.368 where: short stacking energy: -140.447 Base-Backbone interact. energy: -0.547 local terms energy: -151.993512 where: bonds (distance) C4'-P energy: -27.329 bonds (distance) P-C4' energy: -37.992 flat angles C4'-P-C4' energy: -27.663 flat angles P-C4'-P energy: -24.233 tors. eta vs tors. theta energy: -34.776 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: 6 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -451.769302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.769302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.769302 (E_RNA) where: Base-Base interactions energy: -303.095 where: short stacking energy: -123.643 Base-Backbone interact. energy: -0.737 local terms energy: -147.936871 where: bonds (distance) C4'-P energy: -31.515 bonds (distance) P-C4' energy: -32.152 flat angles C4'-P-C4' energy: -34.141 flat angles P-C4'-P energy: -18.239 tors. eta vs tors. theta energy: -31.890 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: 8, replica: 9 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -312.705277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.705277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.705277 (E_RNA) where: Base-Base interactions energy: -193.008 where: short stacking energy: -103.271 Base-Backbone interact. energy: -0.367 local terms energy: -119.329980 where: bonds (distance) C4'-P energy: -25.325 bonds (distance) P-C4' energy: -30.051 flat angles C4'-P-C4' energy: -25.109 flat angles P-C4'-P energy: -20.115 tors. eta vs tors. theta energy: -18.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -323.370383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.370383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.370383 (E_RNA) where: Base-Base interactions energy: -195.963 where: short stacking energy: -96.229 Base-Backbone interact. energy: 4.257 local terms energy: -131.665025 where: bonds (distance) C4'-P energy: -28.963 bonds (distance) P-C4' energy: -36.890 flat angles C4'-P-C4' energy: -31.379 flat angles P-C4'-P energy: -25.515 tors. eta vs tors. theta energy: -8.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -167.987422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.987422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.987422 (E_RNA) where: Base-Base interactions energy: -80.768 where: short stacking energy: -52.696 Base-Backbone interact. energy: -1.315 local terms energy: -85.905003 where: bonds (distance) C4'-P energy: -21.320 bonds (distance) P-C4' energy: -28.110 flat angles C4'-P-C4' energy: -36.108 flat angles P-C4'-P energy: -14.610 tors. eta vs tors. theta energy: 14.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -649.137124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.137124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.137124 (E_RNA) where: Base-Base interactions energy: -450.600 where: short stacking energy: -189.438 Base-Backbone interact. energy: -1.147 local terms energy: -197.390200 where: bonds (distance) C4'-P energy: -31.010 bonds (distance) P-C4' energy: -43.061 flat angles C4'-P-C4' energy: -42.772 flat angles P-C4'-P energy: -27.660 tors. eta vs tors. theta energy: -52.887 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: 7 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -626.275372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.275372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.275372 (E_RNA) where: Base-Base interactions energy: -431.491 where: short stacking energy: -183.481 Base-Backbone interact. energy: -0.364 local terms energy: -194.420135 where: bonds (distance) C4'-P energy: -24.137 bonds (distance) P-C4' energy: -37.001 flat angles C4'-P-C4' energy: -42.422 flat angles P-C4'-P energy: -33.214 tors. eta vs tors. theta energy: -57.646 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: 10 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -617.594140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.594140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.594140 (E_RNA) where: Base-Base interactions energy: -435.547 where: short stacking energy: -168.833 Base-Backbone interact. energy: -0.466 local terms energy: -181.581109 where: bonds (distance) C4'-P energy: -36.346 bonds (distance) P-C4' energy: -38.255 flat angles C4'-P-C4' energy: -35.730 flat angles P-C4'-P energy: -23.335 tors. eta vs tors. theta energy: -47.915 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: 5 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -581.810076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.810076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.810076 (E_RNA) where: Base-Base interactions energy: -387.278 where: short stacking energy: -175.847 Base-Backbone interact. energy: -0.107 local terms energy: -194.424248 where: bonds (distance) C4'-P energy: -41.333 bonds (distance) P-C4' energy: -38.923 flat angles C4'-P-C4' energy: -36.924 flat angles P-C4'-P energy: -24.962 tors. eta vs tors. theta energy: -52.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -530.625909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.625909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.625909 (E_RNA) where: Base-Base interactions energy: -360.814 where: short stacking energy: -159.360 Base-Backbone interact. energy: -0.955 local terms energy: -168.856831 where: bonds (distance) C4'-P energy: -25.213 bonds (distance) P-C4' energy: -41.527 flat angles C4'-P-C4' energy: -33.570 flat angles P-C4'-P energy: -24.239 tors. eta vs tors. theta energy: -44.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -531.369732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.369732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.369732 (E_RNA) where: Base-Base interactions energy: -385.560 where: short stacking energy: -132.964 Base-Backbone interact. energy: -0.214 local terms energy: -145.595934 where: bonds (distance) C4'-P energy: -28.988 bonds (distance) P-C4' energy: -31.246 flat angles C4'-P-C4' energy: -32.223 flat angles P-C4'-P energy: -20.702 tors. eta vs tors. theta energy: -32.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -417.545646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.545646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.545646 (E_RNA) where: Base-Base interactions energy: -274.829 where: short stacking energy: -109.075 Base-Backbone interact. energy: -0.207 local terms energy: -142.509512 where: bonds (distance) C4'-P energy: -31.864 bonds (distance) P-C4' energy: -29.205 flat angles C4'-P-C4' energy: -31.157 flat angles P-C4'-P energy: -19.445 tors. eta vs tors. theta energy: -30.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -365.691736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.691736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.691736 (E_RNA) where: Base-Base interactions energy: -223.135 where: short stacking energy: -113.616 Base-Backbone interact. energy: 0.675 local terms energy: -143.231690 where: bonds (distance) C4'-P energy: -24.493 bonds (distance) P-C4' energy: -32.955 flat angles C4'-P-C4' energy: -33.844 flat angles P-C4'-P energy: -24.797 tors. eta vs tors. theta energy: -27.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -326.918758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.918758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.918758 (E_RNA) where: Base-Base interactions energy: -207.314 where: short stacking energy: -96.214 Base-Backbone interact. energy: -0.297 local terms energy: -119.307477 where: bonds (distance) C4'-P energy: -31.899 bonds (distance) P-C4' energy: -25.221 flat angles C4'-P-C4' energy: -32.208 flat angles P-C4'-P energy: -17.062 tors. eta vs tors. theta energy: -12.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -166.462007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.462007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.462007 (E_RNA) where: Base-Base interactions energy: -68.463 where: short stacking energy: -56.416 Base-Backbone interact. energy: 1.473 local terms energy: -99.472129 where: bonds (distance) C4'-P energy: -38.763 bonds (distance) P-C4' energy: -22.899 flat angles C4'-P-C4' energy: -20.424 flat angles P-C4'-P energy: -20.482 tors. eta vs tors. theta energy: 3.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -628.534387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.534387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.534387 (E_RNA) where: Base-Base interactions energy: -423.373 where: short stacking energy: -184.115 Base-Backbone interact. energy: -0.247 local terms energy: -204.914907 where: bonds (distance) C4'-P energy: -32.345 bonds (distance) P-C4' energy: -38.982 flat angles C4'-P-C4' energy: -42.820 flat angles P-C4'-P energy: -31.417 tors. eta vs tors. theta energy: -59.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -645.036126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.036126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.036126 (E_RNA) where: Base-Base interactions energy: -445.408 where: short stacking energy: -189.037 Base-Backbone interact. energy: -1.099 local terms energy: -198.529632 where: bonds (distance) C4'-P energy: -37.050 bonds (distance) P-C4' energy: -36.435 flat angles C4'-P-C4' energy: -45.613 flat angles P-C4'-P energy: -24.280 tors. eta vs tors. theta energy: -55.152 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: 3, replica: 5 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -564.076756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.076756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.076756 (E_RNA) where: Base-Base interactions energy: -379.924 where: short stacking energy: -167.154 Base-Backbone interact. energy: 0.984 local terms energy: -185.136701 where: bonds (distance) C4'-P energy: -38.010 bonds (distance) P-C4' energy: -34.847 flat angles C4'-P-C4' energy: -39.782 flat angles P-C4'-P energy: -27.749 tors. eta vs tors. theta energy: -44.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -616.457815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.457815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.457815 (E_RNA) where: Base-Base interactions energy: -425.784 where: short stacking energy: -170.755 Base-Backbone interact. energy: 0.767 local terms energy: -191.441371 where: bonds (distance) C4'-P energy: -35.512 bonds (distance) P-C4' energy: -37.480 flat angles C4'-P-C4' energy: -37.043 flat angles P-C4'-P energy: -31.601 tors. eta vs tors. theta energy: -49.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -537.184451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.184451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.184451 (E_RNA) where: Base-Base interactions energy: -368.593 where: short stacking energy: -166.918 Base-Backbone interact. energy: -0.318 local terms energy: -168.273358 where: bonds (distance) C4'-P energy: -29.957 bonds (distance) P-C4' energy: -31.898 flat angles C4'-P-C4' energy: -39.828 flat angles P-C4'-P energy: -18.780 tors. eta vs tors. theta energy: -47.810 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: 4 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -482.414652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.414652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.414652 (E_RNA) where: Base-Base interactions energy: -335.852 where: short stacking energy: -132.812 Base-Backbone interact. energy: -0.471 local terms energy: -146.091580 where: bonds (distance) C4'-P energy: -36.222 bonds (distance) P-C4' energy: -37.159 flat angles C4'-P-C4' energy: -34.508 flat angles P-C4'-P energy: -16.155 tors. eta vs tors. theta energy: -22.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -444.063006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.063006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.063006 (E_RNA) where: Base-Base interactions energy: -310.645 where: short stacking energy: -142.468 Base-Backbone interact. energy: 0.282 local terms energy: -133.699897 where: bonds (distance) C4'-P energy: -33.896 bonds (distance) P-C4' energy: -32.354 flat angles C4'-P-C4' energy: -28.941 flat angles P-C4'-P energy: -15.048 tors. eta vs tors. theta energy: -23.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -353.891778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.891778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.891778 (E_RNA) where: Base-Base interactions energy: -209.579 where: short stacking energy: -96.545 Base-Backbone interact. energy: -0.122 local terms energy: -144.191245 where: bonds (distance) C4'-P energy: -36.220 bonds (distance) P-C4' energy: -39.749 flat angles C4'-P-C4' energy: -34.762 flat angles P-C4'-P energy: -13.511 tors. eta vs tors. theta energy: -19.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -327.715689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.715689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.715689 (E_RNA) where: Base-Base interactions energy: -196.854 where: short stacking energy: -87.684 Base-Backbone interact. energy: 1.146 local terms energy: -132.006979 where: bonds (distance) C4'-P energy: -30.808 bonds (distance) P-C4' energy: -33.046 flat angles C4'-P-C4' energy: -34.878 flat angles P-C4'-P energy: -21.241 tors. eta vs tors. theta energy: -12.034 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: 10, replica: 1 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -167.921232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.921232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.921232 (E_RNA) where: Base-Base interactions energy: -54.754 where: short stacking energy: -52.235 Base-Backbone interact. energy: -0.675 local terms energy: -112.492230 where: bonds (distance) C4'-P energy: -33.593 bonds (distance) P-C4' energy: -36.735 flat angles C4'-P-C4' energy: -26.184 flat angles P-C4'-P energy: -23.687 tors. eta vs tors. theta energy: 7.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -634.965431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.965431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.965431 (E_RNA) where: Base-Base interactions energy: -432.617 where: short stacking energy: -185.995 Base-Backbone interact. energy: -0.965 local terms energy: -201.383833 where: bonds (distance) C4'-P energy: -41.959 bonds (distance) P-C4' energy: -30.892 flat angles C4'-P-C4' energy: -45.355 flat angles P-C4'-P energy: -30.120 tors. eta vs tors. theta energy: -53.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -639.343554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.343554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.343554 (E_RNA) where: Base-Base interactions energy: -440.172 where: short stacking energy: -175.020 Base-Backbone interact. energy: -1.365 local terms energy: -197.806443 where: bonds (distance) C4'-P energy: -33.549 bonds (distance) P-C4' energy: -36.356 flat angles C4'-P-C4' energy: -44.606 flat angles P-C4'-P energy: -31.822 tors. eta vs tors. theta energy: -51.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -595.229348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.229348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.229348 (E_RNA) where: Base-Base interactions energy: -408.487 where: short stacking energy: -180.103 Base-Backbone interact. energy: -0.116 local terms energy: -186.626344 where: bonds (distance) C4'-P energy: -35.174 bonds (distance) P-C4' energy: -32.792 flat angles C4'-P-C4' energy: -41.484 flat angles P-C4'-P energy: -26.520 tors. eta vs tors. theta energy: -50.657 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: 10 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -603.697667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.697667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.697667 (E_RNA) where: Base-Base interactions energy: -413.209 where: short stacking energy: -169.652 Base-Backbone interact. energy: 0.035 local terms energy: -190.523370 where: bonds (distance) C4'-P energy: -32.793 bonds (distance) P-C4' energy: -40.040 flat angles C4'-P-C4' energy: -41.174 flat angles P-C4'-P energy: -27.675 tors. eta vs tors. theta energy: -48.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -525.615231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.615231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.615231 (E_RNA) where: Base-Base interactions energy: -369.403 where: short stacking energy: -150.336 Base-Backbone interact. energy: -0.689 local terms energy: -155.523274 where: bonds (distance) C4'-P energy: -33.126 bonds (distance) P-C4' energy: -18.645 flat angles C4'-P-C4' energy: -43.188 flat angles P-C4'-P energy: -22.454 tors. eta vs tors. theta energy: -38.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -436.462632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.462632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.462632 (E_RNA) where: Base-Base interactions energy: -286.225 where: short stacking energy: -126.100 Base-Backbone interact. energy: -0.412 local terms energy: -149.825583 where: bonds (distance) C4'-P energy: -27.868 bonds (distance) P-C4' energy: -38.416 flat angles C4'-P-C4' energy: -38.287 flat angles P-C4'-P energy: -19.624 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: 7, replica: 4 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -497.738559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.738559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.738559 (E_RNA) where: Base-Base interactions energy: -356.236 where: short stacking energy: -135.817 Base-Backbone interact. energy: -0.961 local terms energy: -140.541555 where: bonds (distance) C4'-P energy: -25.575 bonds (distance) P-C4' energy: -32.179 flat angles C4'-P-C4' energy: -35.705 flat angles P-C4'-P energy: -17.070 tors. eta vs tors. theta energy: -30.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -373.849500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.849500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.849500 (E_RNA) where: Base-Base interactions energy: -240.431 where: short stacking energy: -100.792 Base-Backbone interact. energy: -0.997 local terms energy: -132.421684 where: bonds (distance) C4'-P energy: -36.593 bonds (distance) P-C4' energy: -33.934 flat angles C4'-P-C4' energy: -32.030 flat angles P-C4'-P energy: -12.308 tors. eta vs tors. theta energy: -17.556 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: 9 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -302.552256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.552256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.552256 (E_RNA) where: Base-Base interactions energy: -176.880 where: short stacking energy: -81.921 Base-Backbone interact. energy: 0.088 local terms energy: -125.760392 where: bonds (distance) C4'-P energy: -31.237 bonds (distance) P-C4' energy: -29.143 flat angles C4'-P-C4' energy: -33.301 flat angles P-C4'-P energy: -25.584 tors. eta vs tors. theta energy: -6.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -159.638065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.638065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.638065 (E_RNA) where: Base-Base interactions energy: -55.322 where: short stacking energy: -43.025 Base-Backbone interact. energy: -0.824 local terms energy: -103.492387 where: bonds (distance) C4'-P energy: -32.145 bonds (distance) P-C4' energy: -26.818 flat angles C4'-P-C4' energy: -24.251 flat angles P-C4'-P energy: -19.189 tors. eta vs tors. theta energy: -1.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -651.861375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.861375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.861375 (E_RNA) where: Base-Base interactions energy: -455.079 where: short stacking energy: -187.274 Base-Backbone interact. energy: -0.314 local terms energy: -196.468225 where: bonds (distance) C4'-P energy: -33.933 bonds (distance) P-C4' energy: -38.972 flat angles C4'-P-C4' energy: -44.194 flat angles P-C4'-P energy: -28.343 tors. eta vs tors. theta energy: -51.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -627.378525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.378525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.378525 (E_RNA) where: Base-Base interactions energy: -426.815 where: short stacking energy: -182.960 Base-Backbone interact. energy: -0.701 local terms energy: -199.862165 where: bonds (distance) C4'-P energy: -39.149 bonds (distance) P-C4' energy: -36.082 flat angles C4'-P-C4' energy: -43.194 flat angles P-C4'-P energy: -26.355 tors. eta vs tors. theta energy: -55.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -614.398139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.398139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.398139 (E_RNA) where: Base-Base interactions energy: -417.667 where: short stacking energy: -169.065 Base-Backbone interact. energy: -0.156 local terms energy: -196.575220 where: bonds (distance) C4'-P energy: -37.527 bonds (distance) P-C4' energy: -35.246 flat angles C4'-P-C4' energy: -44.895 flat angles P-C4'-P energy: -27.430 tors. eta vs tors. theta energy: -51.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -604.975157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.975157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.975157 (E_RNA) where: Base-Base interactions energy: -412.257 where: short stacking energy: -184.061 Base-Backbone interact. energy: -0.222 local terms energy: -192.495788 where: bonds (distance) C4'-P energy: -33.725 bonds (distance) P-C4' energy: -36.552 flat angles C4'-P-C4' energy: -35.952 flat angles P-C4'-P energy: -27.822 tors. eta vs tors. theta energy: -58.445 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: 176 Temperature: 1.100000 Total energy: -550.855779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.855779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.855779 (E_RNA) where: Base-Base interactions energy: -384.935 where: short stacking energy: -151.724 Base-Backbone interact. energy: -0.092 local terms energy: -165.829461 where: bonds (distance) C4'-P energy: -34.413 bonds (distance) P-C4' energy: -37.085 flat angles C4'-P-C4' energy: -33.345 flat angles P-C4'-P energy: -23.658 tors. eta vs tors. theta energy: -37.329 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: 6 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -470.937726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.937726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.937726 (E_RNA) where: Base-Base interactions energy: -318.606 where: short stacking energy: -140.731 Base-Backbone interact. energy: -0.103 local terms energy: -152.229384 where: bonds (distance) C4'-P energy: -35.328 bonds (distance) P-C4' energy: -31.609 flat angles C4'-P-C4' energy: -34.921 flat angles P-C4'-P energy: -20.933 tors. eta vs tors. theta energy: -29.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -493.928694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.928694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.928694 (E_RNA) where: Base-Base interactions energy: -347.694 where: short stacking energy: -130.801 Base-Backbone interact. energy: -0.489 local terms energy: -145.745943 where: bonds (distance) C4'-P energy: -33.900 bonds (distance) P-C4' energy: -33.263 flat angles C4'-P-C4' energy: -27.661 flat angles P-C4'-P energy: -25.603 tors. eta vs tors. theta energy: -25.319 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: 176 Temperature: 1.250000 Total energy: -394.610964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.610964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.610964 (E_RNA) where: Base-Base interactions energy: -243.416 where: short stacking energy: -114.724 Base-Backbone interact. energy: -1.599 local terms energy: -149.595800 where: bonds (distance) C4'-P energy: -34.314 bonds (distance) P-C4' energy: -33.463 flat angles C4'-P-C4' energy: -38.327 flat angles P-C4'-P energy: -18.868 tors. eta vs tors. theta energy: -24.624 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: 176 Temperature: 1.300000 Total energy: -317.585192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.585192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.585192 (E_RNA) where: Base-Base interactions energy: -180.918 where: short stacking energy: -86.809 Base-Backbone interact. energy: -0.082 local terms energy: -136.585068 where: bonds (distance) C4'-P energy: -36.926 bonds (distance) P-C4' energy: -26.825 flat angles C4'-P-C4' energy: -40.742 flat angles P-C4'-P energy: -20.964 tors. eta vs tors. theta energy: -11.128 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: 1 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -169.665063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.665063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.665063 (E_RNA) where: Base-Base interactions energy: -71.047 where: short stacking energy: -42.671 Base-Backbone interact. energy: -0.549 local terms energy: -98.068546 where: bonds (distance) C4'-P energy: -29.764 bonds (distance) P-C4' energy: -32.403 flat angles C4'-P-C4' energy: -21.153 flat angles P-C4'-P energy: -19.405 tors. eta vs tors. theta energy: 4.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -644.679521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.679521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.679521 (E_RNA) where: Base-Base interactions energy: -437.406 where: short stacking energy: -170.703 Base-Backbone interact. energy: -0.609 local terms energy: -206.664046 where: bonds (distance) C4'-P energy: -42.267 bonds (distance) P-C4' energy: -40.540 flat angles C4'-P-C4' energy: -43.094 flat angles P-C4'-P energy: -25.674 tors. eta vs tors. theta energy: -55.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -631.258231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.258231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.258231 (E_RNA) where: Base-Base interactions energy: -427.063 where: short stacking energy: -184.338 Base-Backbone interact. energy: -0.234 local terms energy: -203.962040 where: bonds (distance) C4'-P energy: -40.044 bonds (distance) P-C4' energy: -38.271 flat angles C4'-P-C4' energy: -42.273 flat angles P-C4'-P energy: -28.531 tors. eta vs tors. theta energy: -54.843 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: 3, replica: 10 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -629.825427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.825427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.825427 (E_RNA) where: Base-Base interactions energy: -427.013 where: short stacking energy: -177.960 Base-Backbone interact. energy: -0.775 local terms energy: -202.037813 where: bonds (distance) C4'-P energy: -32.995 bonds (distance) P-C4' energy: -41.305 flat angles C4'-P-C4' energy: -43.379 flat angles P-C4'-P energy: -31.273 tors. eta vs tors. theta energy: -53.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -569.465029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.465029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.465029 (E_RNA) where: Base-Base interactions energy: -393.242 where: short stacking energy: -154.143 Base-Backbone interact. energy: -1.356 local terms energy: -174.866676 where: bonds (distance) C4'-P energy: -34.939 bonds (distance) P-C4' energy: -30.881 flat angles C4'-P-C4' energy: -41.470 flat angles P-C4'-P energy: -23.144 tors. eta vs tors. theta energy: -44.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -563.146086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.146086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.146086 (E_RNA) where: Base-Base interactions energy: -388.930 where: short stacking energy: -166.999 Base-Backbone interact. energy: -0.889 local terms energy: -173.327375 where: bonds (distance) C4'-P energy: -34.451 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -37.717 flat angles P-C4'-P energy: -26.690 tors. eta vs tors. theta energy: -48.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -463.088134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.088134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.088134 (E_RNA) where: Base-Base interactions energy: -310.436 where: short stacking energy: -119.580 Base-Backbone interact. energy: 2.554 local terms energy: -155.206251 where: bonds (distance) C4'-P energy: -34.256 bonds (distance) P-C4' energy: -35.361 flat angles C4'-P-C4' energy: -29.336 flat angles P-C4'-P energy: -22.468 tors. eta vs tors. theta energy: -33.784 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: 4 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -488.738737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.738737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.738737 (E_RNA) where: Base-Base interactions energy: -330.819 where: short stacking energy: -129.550 Base-Backbone interact. energy: -1.270 local terms energy: -156.650251 where: bonds (distance) C4'-P energy: -32.024 bonds (distance) P-C4' energy: -31.804 flat angles C4'-P-C4' energy: -42.357 flat angles P-C4'-P energy: -23.789 tors. eta vs tors. theta energy: -26.676 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: 8, replica: 8 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -408.563134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.563134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.563134 (E_RNA) where: Base-Base interactions energy: -262.380 where: short stacking energy: -113.067 Base-Backbone interact. energy: 2.843 local terms energy: -149.025562 where: bonds (distance) C4'-P energy: -27.802 bonds (distance) P-C4' energy: -38.389 flat angles C4'-P-C4' energy: -36.870 flat angles P-C4'-P energy: -27.815 tors. eta vs tors. theta energy: -18.149 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: 9 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -351.085252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.085252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.085252 (E_RNA) where: Base-Base interactions energy: -213.688 where: short stacking energy: -104.641 Base-Backbone interact. energy: -0.833 local terms energy: -136.564175 where: bonds (distance) C4'-P energy: -29.675 bonds (distance) P-C4' energy: -33.484 flat angles C4'-P-C4' energy: -36.215 flat angles P-C4'-P energy: -14.279 tors. eta vs tors. theta energy: -22.911 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: 1 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -177.758005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.758005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.758005 (E_RNA) where: Base-Base interactions energy: -102.387 where: short stacking energy: -53.276 Base-Backbone interact. energy: 3.601 local terms energy: -78.971981 where: bonds (distance) C4'-P energy: -25.726 bonds (distance) P-C4' energy: -22.540 flat angles C4'-P-C4' energy: -22.600 flat angles P-C4'-P energy: -14.933 tors. eta vs tors. theta energy: 6.827 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: 1, replica: 3 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -656.858522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.858522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.858522 (E_RNA) where: Base-Base interactions energy: -457.665 where: short stacking energy: -189.015 Base-Backbone interact. energy: -0.080 local terms energy: -199.113137 where: bonds (distance) C4'-P energy: -39.378 bonds (distance) P-C4' energy: -37.437 flat angles C4'-P-C4' energy: -42.753 flat angles P-C4'-P energy: -23.405 tors. eta vs tors. theta energy: -56.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -622.998285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.998285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.998285 (E_RNA) where: Base-Base interactions energy: -433.946 where: short stacking energy: -192.014 Base-Backbone interact. energy: 1.640 local terms energy: -190.692095 where: bonds (distance) C4'-P energy: -34.115 bonds (distance) P-C4' energy: -32.320 flat angles C4'-P-C4' energy: -42.371 flat angles P-C4'-P energy: -29.667 tors. eta vs tors. theta energy: -52.218 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: 3, replica: 10 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -619.936712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.936712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.936712 (E_RNA) where: Base-Base interactions energy: -428.515 where: short stacking energy: -173.541 Base-Backbone interact. energy: -0.552 local terms energy: -190.869670 where: bonds (distance) C4'-P energy: -39.085 bonds (distance) P-C4' energy: -37.946 flat angles C4'-P-C4' energy: -30.555 flat angles P-C4'-P energy: -30.751 tors. eta vs tors. theta energy: -52.533 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: 2 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -568.969607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.969607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.969607 (E_RNA) where: Base-Base interactions energy: -393.573 where: short stacking energy: -160.270 Base-Backbone interact. energy: -1.180 local terms energy: -174.216567 where: bonds (distance) C4'-P energy: -23.144 bonds (distance) P-C4' energy: -41.610 flat angles C4'-P-C4' energy: -35.760 flat angles P-C4'-P energy: -27.972 tors. eta vs tors. theta energy: -45.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -565.865505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.865505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.865505 (E_RNA) where: Base-Base interactions energy: -395.588 where: short stacking energy: -169.558 Base-Backbone interact. energy: 0.720 local terms energy: -170.996815 where: bonds (distance) C4'-P energy: -29.787 bonds (distance) P-C4' energy: -35.972 flat angles C4'-P-C4' energy: -34.619 flat angles P-C4'-P energy: -23.866 tors. eta vs tors. theta energy: -46.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -497.409404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.409404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.409404 (E_RNA) where: Base-Base interactions energy: -342.199 where: short stacking energy: -142.395 Base-Backbone interact. energy: -1.530 local terms energy: -153.679596 where: bonds (distance) C4'-P energy: -29.143 bonds (distance) P-C4' energy: -32.368 flat angles C4'-P-C4' energy: -37.413 flat angles P-C4'-P energy: -17.377 tors. eta vs tors. theta energy: -37.379 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: 7, replica: 4 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -472.736625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.736625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.736625 (E_RNA) where: Base-Base interactions energy: -328.316 where: short stacking energy: -120.710 Base-Backbone interact. energy: -1.635 local terms energy: -142.785756 where: bonds (distance) C4'-P energy: -32.794 bonds (distance) P-C4' energy: -25.485 flat angles C4'-P-C4' energy: -39.462 flat angles P-C4'-P energy: -22.471 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: 8, replica: 8 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -383.389732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.389732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.389732 (E_RNA) where: Base-Base interactions energy: -258.666 where: short stacking energy: -110.275 Base-Backbone interact. energy: -0.218 local terms energy: -124.505538 where: bonds (distance) C4'-P energy: -28.653 bonds (distance) P-C4' energy: -32.928 flat angles C4'-P-C4' energy: -30.110 flat angles P-C4'-P energy: -11.578 tors. eta vs tors. theta energy: -21.237 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: 9 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -338.946667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.946667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.946667 (E_RNA) where: Base-Base interactions energy: -214.528 where: short stacking energy: -91.368 Base-Backbone interact. energy: -1.078 local terms energy: -123.340439 where: bonds (distance) C4'-P energy: -28.979 bonds (distance) P-C4' energy: -39.328 flat angles C4'-P-C4' energy: -29.593 flat angles P-C4'-P energy: -11.879 tors. eta vs tors. theta energy: -13.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -174.256821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.256821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.256821 (E_RNA) where: Base-Base interactions energy: -60.769 where: short stacking energy: -54.739 Base-Backbone interact. energy: -0.283 local terms energy: -113.204682 where: bonds (distance) C4'-P energy: -32.020 bonds (distance) P-C4' energy: -35.820 flat angles C4'-P-C4' energy: -33.866 flat angles P-C4'-P energy: -13.473 tors. eta vs tors. theta energy: 1.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -656.014348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.014348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.014348 (E_RNA) where: Base-Base interactions energy: -465.487 where: short stacking energy: -188.023 Base-Backbone interact. energy: -0.550 local terms energy: -189.977507 where: bonds (distance) C4'-P energy: -32.798 bonds (distance) P-C4' energy: -37.262 flat angles C4'-P-C4' energy: -45.902 flat angles P-C4'-P energy: -22.128 tors. eta vs tors. theta energy: -51.887 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: 7 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -612.741756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.741756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.741756 (E_RNA) where: Base-Base interactions energy: -412.470 where: short stacking energy: -185.182 Base-Backbone interact. energy: -1.445 local terms energy: -198.826264 where: bonds (distance) C4'-P energy: -27.244 bonds (distance) P-C4' energy: -38.506 flat angles C4'-P-C4' energy: -44.660 flat angles P-C4'-P energy: -30.121 tors. eta vs tors. theta energy: -58.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -625.308020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.308020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.308020 (E_RNA) where: Base-Base interactions energy: -441.335 where: short stacking energy: -174.087 Base-Backbone interact. energy: -1.083 local terms energy: -182.890056 where: bonds (distance) C4'-P energy: -33.126 bonds (distance) P-C4' energy: -33.395 flat angles C4'-P-C4' energy: -33.166 flat angles P-C4'-P energy: -28.099 tors. eta vs tors. theta energy: -55.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -580.337781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.337781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.337781 (E_RNA) where: Base-Base interactions energy: -393.796 where: short stacking energy: -158.163 Base-Backbone interact. energy: -0.227 local terms energy: -186.314421 where: bonds (distance) C4'-P energy: -36.085 bonds (distance) P-C4' energy: -40.165 flat angles C4'-P-C4' energy: -39.028 flat angles P-C4'-P energy: -25.600 tors. eta vs tors. theta energy: -45.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -534.759578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.759578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.759578 (E_RNA) where: Base-Base interactions energy: -371.754 where: short stacking energy: -151.478 Base-Backbone interact. energy: 0.164 local terms energy: -163.169893 where: bonds (distance) C4'-P energy: -31.203 bonds (distance) P-C4' energy: -32.630 flat angles C4'-P-C4' energy: -35.869 flat angles P-C4'-P energy: -22.470 tors. eta vs tors. theta energy: -40.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -429.739558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.739558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.739558 (E_RNA) where: Base-Base interactions energy: -285.981 where: short stacking energy: -131.153 Base-Backbone interact. energy: -0.311 local terms energy: -143.447697 where: bonds (distance) C4'-P energy: -27.901 bonds (distance) P-C4' energy: -34.005 flat angles C4'-P-C4' energy: -36.136 flat angles P-C4'-P energy: -20.675 tors. eta vs tors. theta energy: -24.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -513.499600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.499600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.499600 (E_RNA) where: Base-Base interactions energy: -354.559 where: short stacking energy: -134.845 Base-Backbone interact. energy: -1.014 local terms energy: -157.925895 where: bonds (distance) C4'-P energy: -36.237 bonds (distance) P-C4' energy: -38.273 flat angles C4'-P-C4' energy: -33.992 flat angles P-C4'-P energy: -15.501 tors. eta vs tors. theta energy: -33.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -301.154476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.154476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.154476 (E_RNA) where: Base-Base interactions energy: -183.303 where: short stacking energy: -85.908 Base-Backbone interact. energy: -0.619 local terms energy: -117.232782 where: bonds (distance) C4'-P energy: -35.817 bonds (distance) P-C4' energy: -32.725 flat angles C4'-P-C4' energy: -26.858 flat angles P-C4'-P energy: -14.997 tors. eta vs tors. theta energy: -6.835 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: 9, replica: 8 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -375.651898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.651898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.651898 (E_RNA) where: Base-Base interactions energy: -227.225 where: short stacking energy: -99.605 Base-Backbone interact. energy: -1.506 local terms energy: -146.920998 where: bonds (distance) C4'-P energy: -36.760 bonds (distance) P-C4' energy: -30.428 flat angles C4'-P-C4' energy: -30.668 flat angles P-C4'-P energy: -22.660 tors. eta vs tors. theta energy: -26.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -167.772703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.772703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.772703 (E_RNA) where: Base-Base interactions energy: -63.130 where: short stacking energy: -56.163 Base-Backbone interact. energy: -0.503 local terms energy: -104.139204 where: bonds (distance) C4'-P energy: -33.892 bonds (distance) P-C4' energy: -31.792 flat angles C4'-P-C4' energy: -34.759 flat angles P-C4'-P energy: -6.337 tors. eta vs tors. theta energy: 2.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -664.599870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.599870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.599870 (E_RNA) where: Base-Base interactions energy: -458.000 where: short stacking energy: -182.698 Base-Backbone interact. energy: -2.340 local terms energy: -204.259756 where: bonds (distance) C4'-P energy: -36.884 bonds (distance) P-C4' energy: -38.562 flat angles C4'-P-C4' energy: -43.273 flat angles P-C4'-P energy: -29.662 tors. eta vs tors. theta energy: -55.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -613.227505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.227505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.227505 (E_RNA) where: Base-Base interactions energy: -413.563 where: short stacking energy: -179.635 Base-Backbone interact. energy: -0.937 local terms energy: -198.727199 where: bonds (distance) C4'-P energy: -44.192 bonds (distance) P-C4' energy: -28.052 flat angles C4'-P-C4' energy: -41.758 flat angles P-C4'-P energy: -30.349 tors. eta vs tors. theta energy: -54.376 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: 180 Temperature: 1.000000 Total energy: -619.251580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.251580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.251580 (E_RNA) where: Base-Base interactions energy: -427.680 where: short stacking energy: -184.535 Base-Backbone interact. energy: -0.109 local terms energy: -191.463103 where: bonds (distance) C4'-P energy: -32.643 bonds (distance) P-C4' energy: -37.288 flat angles C4'-P-C4' energy: -40.862 flat angles P-C4'-P energy: -29.792 tors. eta vs tors. theta energy: -50.879 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: 2 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -584.786464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.786464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.786464 (E_RNA) where: Base-Base interactions energy: -408.698 where: short stacking energy: -149.312 Base-Backbone interact. energy: -0.644 local terms energy: -175.444175 where: bonds (distance) C4'-P energy: -31.375 bonds (distance) P-C4' energy: -39.515 flat angles C4'-P-C4' energy: -37.184 flat angles P-C4'-P energy: -24.735 tors. eta vs tors. theta energy: -42.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -577.734391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.734391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.734391 (E_RNA) where: Base-Base interactions energy: -380.058 where: short stacking energy: -153.902 Base-Backbone interact. energy: 0.646 local terms energy: -198.322546 where: bonds (distance) C4'-P energy: -35.368 bonds (distance) P-C4' energy: -38.124 flat angles C4'-P-C4' energy: -39.964 flat angles P-C4'-P energy: -29.340 tors. eta vs tors. theta energy: -55.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -453.181923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.181923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.181923 (E_RNA) where: Base-Base interactions energy: -293.736 where: short stacking energy: -126.794 Base-Backbone interact. energy: 0.511 local terms energy: -159.956603 where: bonds (distance) C4'-P energy: -32.820 bonds (distance) P-C4' energy: -33.376 flat angles C4'-P-C4' energy: -38.145 flat angles P-C4'-P energy: -26.563 tors. eta vs tors. theta energy: -29.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -513.680453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.680453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.680453 (E_RNA) where: Base-Base interactions energy: -361.272 where: short stacking energy: -143.705 Base-Backbone interact. energy: -0.459 local terms energy: -151.949160 where: bonds (distance) C4'-P energy: -27.052 bonds (distance) P-C4' energy: -28.473 flat angles C4'-P-C4' energy: -38.377 flat angles P-C4'-P energy: -23.688 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: 8, replica: 9 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -282.587556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.587556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.587556 (E_RNA) where: Base-Base interactions energy: -158.267 where: short stacking energy: -86.684 Base-Backbone interact. energy: -0.580 local terms energy: -123.740380 where: bonds (distance) C4'-P energy: -31.714 bonds (distance) P-C4' energy: -33.510 flat angles C4'-P-C4' energy: -27.663 flat angles P-C4'-P energy: -19.845 tors. eta vs tors. theta energy: -11.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -362.788410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.788410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.788410 (E_RNA) where: Base-Base interactions energy: -228.817 where: short stacking energy: -103.346 Base-Backbone interact. energy: 5.729 local terms energy: -139.700340 where: bonds (distance) C4'-P energy: -34.489 bonds (distance) P-C4' energy: -38.639 flat angles C4'-P-C4' energy: -31.218 flat angles P-C4'-P energy: -15.523 tors. eta vs tors. theta energy: -19.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -179.309877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.309877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.309877 (E_RNA) where: Base-Base interactions energy: -65.687 where: short stacking energy: -56.871 Base-Backbone interact. energy: -1.197 local terms energy: -112.424968 where: bonds (distance) C4'-P energy: -19.515 bonds (distance) P-C4' energy: -38.795 flat angles C4'-P-C4' energy: -35.822 flat angles P-C4'-P energy: -19.504 tors. eta vs tors. theta energy: 1.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -671.883083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.883083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.883083 (E_RNA) where: Base-Base interactions energy: -468.684 where: short stacking energy: -191.008 Base-Backbone interact. energy: -0.313 local terms energy: -202.886071 where: bonds (distance) C4'-P energy: -32.562 bonds (distance) P-C4' energy: -40.354 flat angles C4'-P-C4' energy: -41.772 flat angles P-C4'-P energy: -32.666 tors. eta vs tors. theta energy: -55.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -645.461241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.461241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.461241 (E_RNA) where: Base-Base interactions energy: -442.869 where: short stacking energy: -190.847 Base-Backbone interact. energy: -0.825 local terms energy: -201.766760 where: bonds (distance) C4'-P energy: -41.984 bonds (distance) P-C4' energy: -36.040 flat angles C4'-P-C4' energy: -38.028 flat angles P-C4'-P energy: -27.535 tors. eta vs tors. theta energy: -58.180 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: 7 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -596.831655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.831655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.831655 (E_RNA) where: Base-Base interactions energy: -418.860 where: short stacking energy: -173.709 Base-Backbone interact. energy: -0.057 local terms energy: -177.914407 where: bonds (distance) C4'-P energy: -35.349 bonds (distance) P-C4' energy: -35.120 flat angles C4'-P-C4' energy: -35.840 flat angles P-C4'-P energy: -25.710 tors. eta vs tors. theta energy: -45.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -588.737602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.737602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.737602 (E_RNA) where: Base-Base interactions energy: -405.885 where: short stacking energy: -171.167 Base-Backbone interact. energy: -0.520 local terms energy: -182.333328 where: bonds (distance) C4'-P energy: -33.617 bonds (distance) P-C4' energy: -33.294 flat angles C4'-P-C4' energy: -45.546 flat angles P-C4'-P energy: -18.917 tors. eta vs tors. theta energy: -50.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -539.849269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.849269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.849269 (E_RNA) where: Base-Base interactions energy: -369.621 where: short stacking energy: -154.762 Base-Backbone interact. energy: -1.414 local terms energy: -168.813376 where: bonds (distance) C4'-P energy: -34.618 bonds (distance) P-C4' energy: -32.353 flat angles C4'-P-C4' energy: -35.164 flat angles P-C4'-P energy: -25.202 tors. eta vs tors. theta energy: -41.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -500.913193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.913193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.913193 (E_RNA) where: Base-Base interactions energy: -330.223 where: short stacking energy: -133.969 Base-Backbone interact. energy: 0.341 local terms energy: -171.030891 where: bonds (distance) C4'-P energy: -29.144 bonds (distance) P-C4' energy: -41.041 flat angles C4'-P-C4' energy: -42.087 flat angles P-C4'-P energy: -24.080 tors. eta vs tors. theta energy: -34.678 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: 6 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -414.670524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.670524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.670524 (E_RNA) where: Base-Base interactions energy: -273.351 where: short stacking energy: -127.261 Base-Backbone interact. energy: -0.453 local terms energy: -140.866857 where: bonds (distance) C4'-P energy: -26.423 bonds (distance) P-C4' energy: -31.677 flat angles C4'-P-C4' energy: -32.254 flat angles P-C4'-P energy: -21.115 tors. eta vs tors. theta energy: -29.398 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: 181 Temperature: 1.250000 Total energy: -374.387376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.387376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.387376 (E_RNA) where: Base-Base interactions energy: -243.003 where: short stacking energy: -122.085 Base-Backbone interact. energy: -0.996 local terms energy: -130.388006 where: bonds (distance) C4'-P energy: -27.006 bonds (distance) P-C4' energy: -25.666 flat angles C4'-P-C4' energy: -37.780 flat angles P-C4'-P energy: -12.494 tors. eta vs tors. theta energy: -27.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -326.095413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.095413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.095413 (E_RNA) where: Base-Base interactions energy: -188.957 where: short stacking energy: -91.491 Base-Backbone interact. energy: -0.194 local terms energy: -136.944665 where: bonds (distance) C4'-P energy: -34.446 bonds (distance) P-C4' energy: -34.296 flat angles C4'-P-C4' energy: -31.177 flat angles P-C4'-P energy: -21.741 tors. eta vs tors. theta energy: -15.284 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: 1 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -171.779616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.779616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.779616 (E_RNA) where: Base-Base interactions energy: -61.731 where: short stacking energy: -60.481 Base-Backbone interact. energy: -0.094 local terms energy: -109.954085 where: bonds (distance) C4'-P energy: -32.658 bonds (distance) P-C4' energy: -33.796 flat angles C4'-P-C4' energy: -27.937 flat angles P-C4'-P energy: -18.671 tors. eta vs tors. theta energy: 3.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -646.405277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.405277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.405277 (E_RNA) where: Base-Base interactions energy: -451.318 where: short stacking energy: -178.540 Base-Backbone interact. energy: -1.011 local terms energy: -194.077133 where: bonds (distance) C4'-P energy: -33.792 bonds (distance) P-C4' energy: -36.201 flat angles C4'-P-C4' energy: -41.636 flat angles P-C4'-P energy: -32.534 tors. eta vs tors. theta energy: -49.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -647.033743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.033743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.033743 (E_RNA) where: Base-Base interactions energy: -454.072 where: short stacking energy: -180.609 Base-Backbone interact. energy: -1.156 local terms energy: -191.805733 where: bonds (distance) C4'-P energy: -33.636 bonds (distance) P-C4' energy: -34.754 flat angles C4'-P-C4' energy: -43.099 flat angles P-C4'-P energy: -30.507 tors. eta vs tors. theta energy: -49.809 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: 7 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -580.624903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.624903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.624903 (E_RNA) where: Base-Base interactions energy: -402.964 where: short stacking energy: -170.048 Base-Backbone interact. energy: -0.804 local terms energy: -176.856591 where: bonds (distance) C4'-P energy: -30.091 bonds (distance) P-C4' energy: -39.303 flat angles C4'-P-C4' energy: -35.866 flat angles P-C4'-P energy: -25.720 tors. eta vs tors. theta energy: -45.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -562.750995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.750995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.750995 (E_RNA) where: Base-Base interactions energy: -386.931 where: short stacking energy: -177.299 Base-Backbone interact. energy: -1.095 local terms energy: -174.725612 where: bonds (distance) C4'-P energy: -31.881 bonds (distance) P-C4' energy: -31.103 flat angles C4'-P-C4' energy: -44.346 flat angles P-C4'-P energy: -21.882 tors. eta vs tors. theta energy: -45.514 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: 4 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -504.722857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.722857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.722857 (E_RNA) where: Base-Base interactions energy: -359.415 where: short stacking energy: -132.741 Base-Backbone interact. energy: -0.707 local terms energy: -144.600254 where: bonds (distance) C4'-P energy: -30.350 bonds (distance) P-C4' energy: -28.045 flat angles C4'-P-C4' energy: -33.386 flat angles P-C4'-P energy: -25.706 tors. eta vs tors. theta energy: -27.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -533.326768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.326768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.326768 (E_RNA) where: Base-Base interactions energy: -360.943 where: short stacking energy: -147.013 Base-Backbone interact. energy: -0.973 local terms energy: -171.410417 where: bonds (distance) C4'-P energy: -28.177 bonds (distance) P-C4' energy: -33.560 flat angles C4'-P-C4' energy: -37.542 flat angles P-C4'-P energy: -27.686 tors. eta vs tors. theta energy: -44.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -399.232944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.232944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.232944 (E_RNA) where: Base-Base interactions energy: -248.233 where: short stacking energy: -124.386 Base-Backbone interact. energy: 0.603 local terms energy: -151.603446 where: bonds (distance) C4'-P energy: -35.066 bonds (distance) P-C4' energy: -31.753 flat angles C4'-P-C4' energy: -35.213 flat angles P-C4'-P energy: -21.124 tors. eta vs tors. theta energy: -28.448 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: 8, replica: 8 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -352.944566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.944566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.944566 (E_RNA) where: Base-Base interactions energy: -212.920 where: short stacking energy: -106.912 Base-Backbone interact. energy: 0.317 local terms energy: -140.341004 where: bonds (distance) C4'-P energy: -23.457 bonds (distance) P-C4' energy: -39.085 flat angles C4'-P-C4' energy: -36.094 flat angles P-C4'-P energy: -17.485 tors. eta vs tors. theta energy: -24.221 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: 9, replica: 9 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -247.698461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.698461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.698461 (E_RNA) where: Base-Base interactions energy: -135.537 where: short stacking energy: -58.439 Base-Backbone interact. energy: -1.169 local terms energy: -110.992798 where: bonds (distance) C4'-P energy: -35.046 bonds (distance) P-C4' energy: -33.511 flat angles C4'-P-C4' energy: -29.081 flat angles P-C4'-P energy: -16.824 tors. eta vs tors. theta energy: 3.469 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: 1 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -165.414788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.414788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.414788 (E_RNA) where: Base-Base interactions energy: -66.994 where: short stacking energy: -59.299 Base-Backbone interact. energy: 0.815 local terms energy: -99.235883 where: bonds (distance) C4'-P energy: -19.014 bonds (distance) P-C4' energy: -32.637 flat angles C4'-P-C4' energy: -23.842 flat angles P-C4'-P energy: -20.164 tors. eta vs tors. theta energy: -3.579 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: 10 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -642.084526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.084526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.084526 (E_RNA) where: Base-Base interactions energy: -442.734 where: short stacking energy: -178.837 Base-Backbone interact. energy: -0.687 local terms energy: -198.663484 where: bonds (distance) C4'-P energy: -40.375 bonds (distance) P-C4' energy: -40.186 flat angles C4'-P-C4' energy: -41.686 flat angles P-C4'-P energy: -24.831 tors. eta vs tors. theta energy: -51.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -642.732547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.732547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.732547 (E_RNA) where: Base-Base interactions energy: -449.504 where: short stacking energy: -185.038 Base-Backbone interact. energy: -2.933 local terms energy: -190.295059 where: bonds (distance) C4'-P energy: -35.310 bonds (distance) P-C4' energy: -37.023 flat angles C4'-P-C4' energy: -39.449 flat angles P-C4'-P energy: -25.650 tors. eta vs tors. theta energy: -52.863 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: 3, replica: 7 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -601.658050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.658050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.658050 (E_RNA) where: Base-Base interactions energy: -411.028 where: short stacking energy: -189.321 Base-Backbone interact. energy: -1.418 local terms energy: -189.212557 where: bonds (distance) C4'-P energy: -35.113 bonds (distance) P-C4' energy: -33.308 flat angles C4'-P-C4' energy: -39.582 flat angles P-C4'-P energy: -26.899 tors. eta vs tors. theta energy: -54.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -568.409690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.409690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.409690 (E_RNA) where: Base-Base interactions energy: -380.311 where: short stacking energy: -165.955 Base-Backbone interact. energy: 0.137 local terms energy: -188.235553 where: bonds (distance) C4'-P energy: -40.834 bonds (distance) P-C4' energy: -37.051 flat angles C4'-P-C4' energy: -33.214 flat angles P-C4'-P energy: -23.769 tors. eta vs tors. theta energy: -53.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -492.707052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.707052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.707052 (E_RNA) where: Base-Base interactions energy: -331.318 where: short stacking energy: -143.380 Base-Backbone interact. energy: -0.302 local terms energy: -161.086800 where: bonds (distance) C4'-P energy: -28.015 bonds (distance) P-C4' energy: -36.379 flat angles C4'-P-C4' energy: -36.485 flat angles P-C4'-P energy: -19.147 tors. eta vs tors. theta energy: -41.061 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: 2 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -535.237313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.237313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.237313 (E_RNA) where: Base-Base interactions energy: -371.808 where: short stacking energy: -139.905 Base-Backbone interact. energy: 0.446 local terms energy: -163.874634 where: bonds (distance) C4'-P energy: -31.760 bonds (distance) P-C4' energy: -36.591 flat angles C4'-P-C4' energy: -33.277 flat angles P-C4'-P energy: -23.884 tors. eta vs tors. theta energy: -38.363 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: 6 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -394.613666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.613666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.613666 (E_RNA) where: Base-Base interactions energy: -253.073 where: short stacking energy: -104.968 Base-Backbone interact. energy: -0.440 local terms energy: -141.101197 where: bonds (distance) C4'-P energy: -31.121 bonds (distance) P-C4' energy: -39.860 flat angles C4'-P-C4' energy: -27.833 flat angles P-C4'-P energy: -18.240 tors. eta vs tors. theta energy: -24.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -395.210956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.210956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.210956 (E_RNA) where: Base-Base interactions energy: -261.099 where: short stacking energy: -127.238 Base-Backbone interact. energy: -0.861 local terms energy: -133.250749 where: bonds (distance) C4'-P energy: -30.592 bonds (distance) P-C4' energy: -29.090 flat angles C4'-P-C4' energy: -28.283 flat angles P-C4'-P energy: -16.445 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: 9, replica: 9 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -267.770309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.770309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.770309 (E_RNA) where: Base-Base interactions energy: -153.170 where: short stacking energy: -83.604 Base-Backbone interact. energy: -0.504 local terms energy: -114.095602 where: bonds (distance) C4'-P energy: -18.413 bonds (distance) P-C4' energy: -35.019 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -20.065 tors. eta vs tors. theta energy: -9.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -177.198744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.198744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.198744 (E_RNA) where: Base-Base interactions energy: -58.138 where: short stacking energy: -52.961 Base-Backbone interact. energy: -0.352 local terms energy: -118.709349 where: bonds (distance) C4'-P energy: -42.586 bonds (distance) P-C4' energy: -35.214 flat angles C4'-P-C4' energy: -26.101 flat angles P-C4'-P energy: -15.509 tors. eta vs tors. theta energy: 0.701 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: 1, replica: 10 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -642.913090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.913090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.913090 (E_RNA) where: Base-Base interactions energy: -450.340 where: short stacking energy: -167.846 Base-Backbone interact. energy: 0.558 local terms energy: -193.131438 where: bonds (distance) C4'-P energy: -32.391 bonds (distance) P-C4' energy: -41.176 flat angles C4'-P-C4' energy: -34.553 flat angles P-C4'-P energy: -31.573 tors. eta vs tors. theta energy: -53.439 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: 3 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -636.530415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.530415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.530415 (E_RNA) where: Base-Base interactions energy: -460.968 where: short stacking energy: -179.968 Base-Backbone interact. energy: -1.450 local terms energy: -174.112637 where: bonds (distance) C4'-P energy: -29.341 bonds (distance) P-C4' energy: -35.176 flat angles C4'-P-C4' energy: -38.770 flat angles P-C4'-P energy: -21.183 tors. eta vs tors. theta energy: -49.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -599.669478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.669478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.669478 (E_RNA) where: Base-Base interactions energy: -397.260 where: short stacking energy: -179.251 Base-Backbone interact. energy: -0.963 local terms energy: -201.446511 where: bonds (distance) C4'-P energy: -34.795 bonds (distance) P-C4' energy: -33.855 flat angles C4'-P-C4' energy: -45.586 flat angles P-C4'-P energy: -25.045 tors. eta vs tors. theta energy: -62.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -582.559010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.559010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.559010 (E_RNA) where: Base-Base interactions energy: -410.113 where: short stacking energy: -177.017 Base-Backbone interact. energy: -2.004 local terms energy: -170.441157 where: bonds (distance) C4'-P energy: -30.772 bonds (distance) P-C4' energy: -34.883 flat angles C4'-P-C4' energy: -29.928 flat angles P-C4'-P energy: -21.869 tors. eta vs tors. theta energy: -52.990 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: 184 Temperature: 1.100000 Total energy: -533.604363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.604363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.604363 (E_RNA) where: Base-Base interactions energy: -374.693 where: short stacking energy: -156.685 Base-Backbone interact. energy: -1.867 local terms energy: -157.044486 where: bonds (distance) C4'-P energy: -33.026 bonds (distance) P-C4' energy: -28.978 flat angles C4'-P-C4' energy: -31.985 flat angles P-C4'-P energy: -19.662 tors. eta vs tors. theta energy: -43.394 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: 4 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -523.334903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.334903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.334903 (E_RNA) where: Base-Base interactions energy: -354.536 where: short stacking energy: -135.767 Base-Backbone interact. energy: -0.299 local terms energy: -168.499677 where: bonds (distance) C4'-P energy: -30.646 bonds (distance) P-C4' energy: -40.870 flat angles C4'-P-C4' energy: -41.935 flat angles P-C4'-P energy: -26.617 tors. eta vs tors. theta energy: -28.432 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: 184 Temperature: 1.200000 Total energy: -434.481249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.481249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.481249 (E_RNA) where: Base-Base interactions energy: -293.777 where: short stacking energy: -133.731 Base-Backbone interact. energy: -0.505 local terms energy: -140.199527 where: bonds (distance) C4'-P energy: -30.348 bonds (distance) P-C4' energy: -25.038 flat angles C4'-P-C4' energy: -34.524 flat angles P-C4'-P energy: -17.807 tors. eta vs tors. theta energy: -32.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -394.709582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.709582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.709582 (E_RNA) where: Base-Base interactions energy: -247.556 where: short stacking energy: -106.506 Base-Backbone interact. energy: -1.913 local terms energy: -145.240837 where: bonds (distance) C4'-P energy: -30.534 bonds (distance) P-C4' energy: -35.145 flat angles C4'-P-C4' energy: -38.806 flat angles P-C4'-P energy: -21.706 tors. eta vs tors. theta energy: -19.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -227.219739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.219739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.219739 (E_RNA) where: Base-Base interactions energy: -114.373 where: short stacking energy: -64.725 Base-Backbone interact. energy: 0.100 local terms energy: -112.946289 where: bonds (distance) C4'-P energy: -31.453 bonds (distance) P-C4' energy: -27.970 flat angles C4'-P-C4' energy: -24.168 flat angles P-C4'-P energy: -24.349 tors. eta vs tors. theta energy: -5.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -206.857088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.857088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.857088 (E_RNA) where: Base-Base interactions energy: -104.481 where: short stacking energy: -62.217 Base-Backbone interact. energy: -0.950 local terms energy: -101.426661 where: bonds (distance) C4'-P energy: -24.469 bonds (distance) P-C4' energy: -23.388 flat angles C4'-P-C4' energy: -34.212 flat angles P-C4'-P energy: -14.761 tors. eta vs tors. theta energy: -4.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -651.911909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.911909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.911909 (E_RNA) where: Base-Base interactions energy: -450.808 where: short stacking energy: -180.301 Base-Backbone interact. energy: -2.136 local terms energy: -198.968399 where: bonds (distance) C4'-P energy: -39.147 bonds (distance) P-C4' energy: -42.205 flat angles C4'-P-C4' energy: -41.534 flat angles P-C4'-P energy: -26.969 tors. eta vs tors. theta energy: -49.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -648.767579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.767579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.767579 (E_RNA) where: Base-Base interactions energy: -450.519 where: short stacking energy: -184.363 Base-Backbone interact. energy: -1.786 local terms energy: -196.462684 where: bonds (distance) C4'-P energy: -40.992 bonds (distance) P-C4' energy: -36.490 flat angles C4'-P-C4' energy: -37.683 flat angles P-C4'-P energy: -29.775 tors. eta vs tors. theta energy: -51.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -609.879246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.879246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.879246 (E_RNA) where: Base-Base interactions energy: -425.070 where: short stacking energy: -184.889 Base-Backbone interact. energy: 0.319 local terms energy: -185.127447 where: bonds (distance) C4'-P energy: -35.794 bonds (distance) P-C4' energy: -36.046 flat angles C4'-P-C4' energy: -42.595 flat angles P-C4'-P energy: -21.355 tors. eta vs tors. theta energy: -49.338 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: 2 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -572.814393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.814393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.814393 (E_RNA) where: Base-Base interactions energy: -389.482 where: short stacking energy: -154.740 Base-Backbone interact. energy: -0.683 local terms energy: -182.649310 where: bonds (distance) C4'-P energy: -39.327 bonds (distance) P-C4' energy: -34.588 flat angles C4'-P-C4' energy: -34.194 flat angles P-C4'-P energy: -22.360 tors. eta vs tors. theta energy: -52.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -568.850939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.850939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.850939 (E_RNA) where: Base-Base interactions energy: -383.677 where: short stacking energy: -170.262 Base-Backbone interact. energy: -0.461 local terms energy: -184.712529 where: bonds (distance) C4'-P energy: -37.405 bonds (distance) P-C4' energy: -36.888 flat angles C4'-P-C4' energy: -38.246 flat angles P-C4'-P energy: -21.030 tors. eta vs tors. theta energy: -51.143 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: 4 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -506.161262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.161262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.161262 (E_RNA) where: Base-Base interactions energy: -372.036 where: short stacking energy: -135.115 Base-Backbone interact. energy: -0.816 local terms energy: -133.309532 where: bonds (distance) C4'-P energy: -33.947 bonds (distance) P-C4' energy: -27.977 flat angles C4'-P-C4' energy: -22.014 flat angles P-C4'-P energy: -20.006 tors. eta vs tors. theta energy: -29.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -438.681974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.681974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.681974 (E_RNA) where: Base-Base interactions energy: -278.173 where: short stacking energy: -123.732 Base-Backbone interact. energy: -0.487 local terms energy: -160.022498 where: bonds (distance) C4'-P energy: -33.604 bonds (distance) P-C4' energy: -39.595 flat angles C4'-P-C4' energy: -32.296 flat angles P-C4'-P energy: -28.356 tors. eta vs tors. theta energy: -26.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -362.794536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.794536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.794536 (E_RNA) where: Base-Base interactions energy: -228.130 where: short stacking energy: -102.157 Base-Backbone interact. energy: -0.627 local terms energy: -134.037889 where: bonds (distance) C4'-P energy: -30.667 bonds (distance) P-C4' energy: -39.588 flat angles C4'-P-C4' energy: -33.783 flat angles P-C4'-P energy: -14.666 tors. eta vs tors. theta energy: -15.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -201.235552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.235552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.235552 (E_RNA) where: Base-Base interactions energy: -85.199 where: short stacking energy: -53.862 Base-Backbone interact. energy: -1.422 local terms energy: -114.614746 where: bonds (distance) C4'-P energy: -32.628 bonds (distance) P-C4' energy: -33.761 flat angles C4'-P-C4' energy: -23.590 flat angles P-C4'-P energy: -22.106 tors. eta vs tors. theta energy: -2.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -181.539671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.539671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.539671 (E_RNA) where: Base-Base interactions energy: -68.377 where: short stacking energy: -50.833 Base-Backbone interact. energy: -0.461 local terms energy: -112.702385 where: bonds (distance) C4'-P energy: -29.567 bonds (distance) P-C4' energy: -30.644 flat angles C4'-P-C4' energy: -25.295 flat angles P-C4'-P energy: -23.532 tors. eta vs tors. theta energy: -3.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -641.600211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.600211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.600211 (E_RNA) where: Base-Base interactions energy: -448.882 where: short stacking energy: -177.898 Base-Backbone interact. energy: -0.429 local terms energy: -192.289009 where: bonds (distance) C4'-P energy: -40.251 bonds (distance) P-C4' energy: -38.190 flat angles C4'-P-C4' energy: -40.715 flat angles P-C4'-P energy: -25.136 tors. eta vs tors. theta energy: -47.998 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: 10 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -644.173470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.173470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.173470 (E_RNA) where: Base-Base interactions energy: -451.514 where: short stacking energy: -177.936 Base-Backbone interact. energy: 1.368 local terms energy: -194.027093 where: bonds (distance) C4'-P energy: -38.001 bonds (distance) P-C4' energy: -36.104 flat angles C4'-P-C4' energy: -42.675 flat angles P-C4'-P energy: -24.707 tors. eta vs tors. theta energy: -52.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -591.211009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.211009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.211009 (E_RNA) where: Base-Base interactions energy: -396.037 where: short stacking energy: -178.504 Base-Backbone interact. energy: -0.129 local terms energy: -195.044429 where: bonds (distance) C4'-P energy: -38.052 bonds (distance) P-C4' energy: -34.863 flat angles C4'-P-C4' energy: -36.707 flat angles P-C4'-P energy: -30.222 tors. eta vs tors. theta energy: -55.201 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: 4, replica: 5 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -580.869288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.869288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.869288 (E_RNA) where: Base-Base interactions energy: -396.736 where: short stacking energy: -181.144 Base-Backbone interact. energy: -0.384 local terms energy: -183.749508 where: bonds (distance) C4'-P energy: -35.125 bonds (distance) P-C4' energy: -36.064 flat angles C4'-P-C4' energy: -40.457 flat angles P-C4'-P energy: -19.063 tors. eta vs tors. theta energy: -53.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -562.938483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.938483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.938483 (E_RNA) where: Base-Base interactions energy: -392.492 where: short stacking energy: -155.344 Base-Backbone interact. energy: -1.410 local terms energy: -169.036199 where: bonds (distance) C4'-P energy: -23.919 bonds (distance) P-C4' energy: -29.999 flat angles C4'-P-C4' energy: -41.520 flat angles P-C4'-P energy: -23.979 tors. eta vs tors. theta energy: -49.619 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: 186 Temperature: 1.150000 Total energy: -507.223033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.223033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.223033 (E_RNA) where: Base-Base interactions energy: -359.204 where: short stacking energy: -139.005 Base-Backbone interact. energy: -1.007 local terms energy: -147.011969 where: bonds (distance) C4'-P energy: -25.950 bonds (distance) P-C4' energy: -34.441 flat angles C4'-P-C4' energy: -29.876 flat angles P-C4'-P energy: -20.084 tors. eta vs tors. theta energy: -36.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -448.722709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.722709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.722709 (E_RNA) where: Base-Base interactions energy: -297.740 where: short stacking energy: -143.861 Base-Backbone interact. energy: -0.597 local terms energy: -150.386143 where: bonds (distance) C4'-P energy: -24.155 bonds (distance) P-C4' energy: -34.879 flat angles C4'-P-C4' energy: -32.128 flat angles P-C4'-P energy: -27.380 tors. eta vs tors. theta energy: -31.844 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: 6 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -376.460532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.460532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.460532 (E_RNA) where: Base-Base interactions energy: -242.537 where: short stacking energy: -113.232 Base-Backbone interact. energy: 0.383 local terms energy: -134.306839 where: bonds (distance) C4'-P energy: -24.546 bonds (distance) P-C4' energy: -36.703 flat angles C4'-P-C4' energy: -31.639 flat angles P-C4'-P energy: -18.464 tors. eta vs tors. theta energy: -22.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -267.400282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.400282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.400282 (E_RNA) where: Base-Base interactions energy: -142.989 where: short stacking energy: -76.027 Base-Backbone interact. energy: 0.449 local terms energy: -124.860853 where: bonds (distance) C4'-P energy: -26.828 bonds (distance) P-C4' energy: -33.263 flat angles C4'-P-C4' energy: -36.108 flat angles P-C4'-P energy: -20.640 tors. eta vs tors. theta energy: -8.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -173.104001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.104001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.104001 (E_RNA) where: Base-Base interactions energy: -57.650 where: short stacking energy: -37.645 Base-Backbone interact. energy: -0.934 local terms energy: -114.520435 where: bonds (distance) C4'-P energy: -34.394 bonds (distance) P-C4' energy: -34.728 flat angles C4'-P-C4' energy: -39.026 flat angles P-C4'-P energy: -15.542 tors. eta vs tors. theta energy: 9.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -633.336905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.336905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.336905 (E_RNA) where: Base-Base interactions energy: -441.742 where: short stacking energy: -179.960 Base-Backbone interact. energy: -1.250 local terms energy: -190.344633 where: bonds (distance) C4'-P energy: -29.175 bonds (distance) P-C4' energy: -37.060 flat angles C4'-P-C4' energy: -42.152 flat angles P-C4'-P energy: -31.955 tors. eta vs tors. theta energy: -50.002 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: 10 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -630.846997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.846997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.846997 (E_RNA) where: Base-Base interactions energy: -447.923 where: short stacking energy: -175.138 Base-Backbone interact. energy: 4.959 local terms energy: -187.883768 where: bonds (distance) C4'-P energy: -36.673 bonds (distance) P-C4' energy: -38.626 flat angles C4'-P-C4' energy: -30.749 flat angles P-C4'-P energy: -25.314 tors. eta vs tors. theta energy: -56.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -587.844357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.844357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.844357 (E_RNA) where: Base-Base interactions energy: -401.609 where: short stacking energy: -177.972 Base-Backbone interact. energy: 1.182 local terms energy: -187.417435 where: bonds (distance) C4'-P energy: -35.929 bonds (distance) P-C4' energy: -32.542 flat angles C4'-P-C4' energy: -36.376 flat angles P-C4'-P energy: -32.751 tors. eta vs tors. theta energy: -49.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -592.678770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.678770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.678770 (E_RNA) where: Base-Base interactions energy: -407.163 where: short stacking energy: -170.724 Base-Backbone interact. energy: -0.500 local terms energy: -185.015889 where: bonds (distance) C4'-P energy: -38.326 bonds (distance) P-C4' energy: -29.097 flat angles C4'-P-C4' energy: -38.552 flat angles P-C4'-P energy: -27.537 tors. eta vs tors. theta energy: -51.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -538.352400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.352400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.352400 (E_RNA) where: Base-Base interactions energy: -368.465 where: short stacking energy: -152.221 Base-Backbone interact. energy: -0.361 local terms energy: -169.526424 where: bonds (distance) C4'-P energy: -30.358 bonds (distance) P-C4' energy: -44.257 flat angles C4'-P-C4' energy: -36.593 flat angles P-C4'-P energy: -20.334 tors. eta vs tors. theta energy: -37.984 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: 4 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -473.994828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.994828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.994828 (E_RNA) where: Base-Base interactions energy: -342.475 where: short stacking energy: -123.319 Base-Backbone interact. energy: -1.225 local terms energy: -130.294807 where: bonds (distance) C4'-P energy: -24.951 bonds (distance) P-C4' energy: -37.831 flat angles C4'-P-C4' energy: -31.678 flat angles P-C4'-P energy: -9.077 tors. eta vs tors. theta energy: -26.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -430.212920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.212920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.212920 (E_RNA) where: Base-Base interactions energy: -279.638 where: short stacking energy: -117.523 Base-Backbone interact. energy: -0.887 local terms energy: -149.687401 where: bonds (distance) C4'-P energy: -34.506 bonds (distance) P-C4' energy: -36.873 flat angles C4'-P-C4' energy: -31.671 flat angles P-C4'-P energy: -19.494 tors. eta vs tors. theta energy: -27.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -413.802371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.802371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.802371 (E_RNA) where: Base-Base interactions energy: -284.360 where: short stacking energy: -114.881 Base-Backbone interact. energy: -1.244 local terms energy: -128.198475 where: bonds (distance) C4'-P energy: -40.678 bonds (distance) P-C4' energy: -24.134 flat angles C4'-P-C4' energy: -24.294 flat angles P-C4'-P energy: -15.811 tors. eta vs tors. theta energy: -23.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -207.719634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.719634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.719634 (E_RNA) where: Base-Base interactions energy: -100.337 where: short stacking energy: -63.993 Base-Backbone interact. energy: -0.485 local terms energy: -106.896719 where: bonds (distance) C4'-P energy: -33.641 bonds (distance) P-C4' energy: -34.542 flat angles C4'-P-C4' energy: -27.088 flat angles P-C4'-P energy: -12.489 tors. eta vs tors. theta energy: 0.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -176.876567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.876567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.876567 (E_RNA) where: Base-Base interactions energy: -77.382 where: short stacking energy: -44.072 Base-Backbone interact. energy: -0.161 local terms energy: -99.332620 where: bonds (distance) C4'-P energy: -32.629 bonds (distance) P-C4' energy: -23.594 flat angles C4'-P-C4' energy: -28.702 flat angles P-C4'-P energy: -21.536 tors. eta vs tors. theta energy: 7.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -651.893492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.893492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.893492 (E_RNA) where: Base-Base interactions energy: -454.715 where: short stacking energy: -182.112 Base-Backbone interact. energy: -0.028 local terms energy: -197.150875 where: bonds (distance) C4'-P energy: -31.471 bonds (distance) P-C4' energy: -39.756 flat angles C4'-P-C4' energy: -41.749 flat angles P-C4'-P energy: -28.588 tors. eta vs tors. theta energy: -55.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -626.856919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.856919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.856919 (E_RNA) where: Base-Base interactions energy: -437.329 where: short stacking energy: -180.380 Base-Backbone interact. energy: -0.568 local terms energy: -188.959893 where: bonds (distance) C4'-P energy: -37.545 bonds (distance) P-C4' energy: -33.544 flat angles C4'-P-C4' energy: -42.674 flat angles P-C4'-P energy: -25.931 tors. eta vs tors. theta energy: -49.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -583.061599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.061599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.061599 (E_RNA) where: Base-Base interactions energy: -406.247 where: short stacking energy: -170.431 Base-Backbone interact. energy: -0.775 local terms energy: -176.039737 where: bonds (distance) C4'-P energy: -32.732 bonds (distance) P-C4' energy: -29.315 flat angles C4'-P-C4' energy: -36.509 flat angles P-C4'-P energy: -30.990 tors. eta vs tors. theta energy: -46.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -578.783449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.783449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.783449 (E_RNA) where: Base-Base interactions energy: -403.507 where: short stacking energy: -177.619 Base-Backbone interact. energy: -0.110 local terms energy: -175.165839 where: bonds (distance) C4'-P energy: -30.399 bonds (distance) P-C4' energy: -30.910 flat angles C4'-P-C4' energy: -38.533 flat angles P-C4'-P energy: -24.012 tors. eta vs tors. theta energy: -51.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -548.087850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.087850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.087850 (E_RNA) where: Base-Base interactions energy: -368.813 where: short stacking energy: -149.450 Base-Backbone interact. energy: -0.193 local terms energy: -179.081652 where: bonds (distance) C4'-P energy: -31.121 bonds (distance) P-C4' energy: -39.924 flat angles C4'-P-C4' energy: -38.765 flat angles P-C4'-P energy: -21.392 tors. eta vs tors. theta energy: -47.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -467.854062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.854062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.854062 (E_RNA) where: Base-Base interactions energy: -317.316 where: short stacking energy: -117.938 Base-Backbone interact. energy: -1.412 local terms energy: -149.125653 where: bonds (distance) C4'-P energy: -34.052 bonds (distance) P-C4' energy: -40.299 flat angles C4'-P-C4' energy: -32.214 flat angles P-C4'-P energy: -18.179 tors. eta vs tors. theta energy: -24.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -465.422721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.422721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.422721 (E_RNA) where: Base-Base interactions energy: -301.602 where: short stacking energy: -145.601 Base-Backbone interact. energy: -0.566 local terms energy: -163.254841 where: bonds (distance) C4'-P energy: -34.724 bonds (distance) P-C4' energy: -33.656 flat angles C4'-P-C4' energy: -34.051 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -38.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -379.684272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.684272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.684272 (E_RNA) where: Base-Base interactions energy: -241.947 where: short stacking energy: -99.888 Base-Backbone interact. energy: -0.988 local terms energy: -136.749581 where: bonds (distance) C4'-P energy: -27.971 bonds (distance) P-C4' energy: -30.297 flat angles C4'-P-C4' energy: -34.857 flat angles P-C4'-P energy: -29.418 tors. eta vs tors. theta energy: -14.207 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: 188 Temperature: 1.300000 Total energy: -205.427308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.427308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.427308 (E_RNA) where: Base-Base interactions energy: -88.266 where: short stacking energy: -58.690 Base-Backbone interact. energy: 0.915 local terms energy: -118.076251 where: bonds (distance) C4'-P energy: -34.865 bonds (distance) P-C4' energy: -34.330 flat angles C4'-P-C4' energy: -34.564 flat angles P-C4'-P energy: -9.837 tors. eta vs tors. theta energy: -4.480 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: 10, replica: 1 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -188.764979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.764979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.764979 (E_RNA) where: Base-Base interactions energy: -69.296 where: short stacking energy: -68.121 Base-Backbone interact. energy: -0.300 local terms energy: -119.168722 where: bonds (distance) C4'-P energy: -20.863 bonds (distance) P-C4' energy: -35.723 flat angles C4'-P-C4' energy: -34.839 flat angles P-C4'-P energy: -19.292 tors. eta vs tors. theta energy: -8.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -641.497624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.497624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.497624 (E_RNA) where: Base-Base interactions energy: -434.170 where: short stacking energy: -180.677 Base-Backbone interact. energy: -0.671 local terms energy: -206.656000 where: bonds (distance) C4'-P energy: -39.561 bonds (distance) P-C4' energy: -40.916 flat angles C4'-P-C4' energy: -38.915 flat angles P-C4'-P energy: -30.305 tors. eta vs tors. theta energy: -56.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -628.036385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.036385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.036385 (E_RNA) where: Base-Base interactions energy: -432.166 where: short stacking energy: -170.352 Base-Backbone interact. energy: 0.727 local terms energy: -196.597585 where: bonds (distance) C4'-P energy: -41.095 bonds (distance) P-C4' energy: -40.003 flat angles C4'-P-C4' energy: -41.239 flat angles P-C4'-P energy: -25.011 tors. eta vs tors. theta energy: -49.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -607.368917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.368917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.368917 (E_RNA) where: Base-Base interactions energy: -418.503 where: short stacking energy: -169.073 Base-Backbone interact. energy: -0.309 local terms energy: -188.557891 where: bonds (distance) C4'-P energy: -39.268 bonds (distance) P-C4' energy: -34.404 flat angles C4'-P-C4' energy: -40.447 flat angles P-C4'-P energy: -24.808 tors. eta vs tors. theta energy: -49.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -550.910860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.910860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.910860 (E_RNA) where: Base-Base interactions energy: -366.317 where: short stacking energy: -153.974 Base-Backbone interact. energy: -0.289 local terms energy: -184.304953 where: bonds (distance) C4'-P energy: -37.704 bonds (distance) P-C4' energy: -32.476 flat angles C4'-P-C4' energy: -42.993 flat angles P-C4'-P energy: -27.087 tors. eta vs tors. theta energy: -44.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -557.433316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.433316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.433316 (E_RNA) where: Base-Base interactions energy: -385.737 where: short stacking energy: -146.324 Base-Backbone interact. energy: -0.816 local terms energy: -170.880269 where: bonds (distance) C4'-P energy: -27.861 bonds (distance) P-C4' energy: -33.678 flat angles C4'-P-C4' energy: -35.619 flat angles P-C4'-P energy: -32.245 tors. eta vs tors. theta energy: -41.477 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: 4 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -491.586266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.586266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.586266 (E_RNA) where: Base-Base interactions energy: -326.871 where: short stacking energy: -136.323 Base-Backbone interact. energy: -0.955 local terms energy: -163.760384 where: bonds (distance) C4'-P energy: -33.213 bonds (distance) P-C4' energy: -36.360 flat angles C4'-P-C4' energy: -34.903 flat angles P-C4'-P energy: -22.189 tors. eta vs tors. theta energy: -37.096 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: 8 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -428.084383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.084383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.084383 (E_RNA) where: Base-Base interactions energy: -297.281 where: short stacking energy: -127.306 Base-Backbone interact. energy: 0.680 local terms energy: -131.483387 where: bonds (distance) C4'-P energy: -25.192 bonds (distance) P-C4' energy: -32.581 flat angles C4'-P-C4' energy: -29.567 flat angles P-C4'-P energy: -15.575 tors. eta vs tors. theta energy: -28.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -387.134421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.134421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.134421 (E_RNA) where: Base-Base interactions energy: -239.085 where: short stacking energy: -107.428 Base-Backbone interact. energy: -0.905 local terms energy: -147.144393 where: bonds (distance) C4'-P energy: -35.443 bonds (distance) P-C4' energy: -33.847 flat angles C4'-P-C4' energy: -34.140 flat angles P-C4'-P energy: -18.496 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: 9, replica: 9 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -167.060288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.060288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.060288 (E_RNA) where: Base-Base interactions energy: -58.074 where: short stacking energy: -58.976 Base-Backbone interact. energy: 0.107 local terms energy: -109.093882 where: bonds (distance) C4'-P energy: -37.871 bonds (distance) P-C4' energy: -32.485 flat angles C4'-P-C4' energy: -21.988 flat angles P-C4'-P energy: -18.069 tors. eta vs tors. theta energy: 1.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -180.356041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.356041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.356041 (E_RNA) where: Base-Base interactions energy: -59.654 where: short stacking energy: -50.021 Base-Backbone interact. energy: 0.033 local terms energy: -120.735036 where: bonds (distance) C4'-P energy: -32.803 bonds (distance) P-C4' energy: -36.406 flat angles C4'-P-C4' energy: -25.969 flat angles P-C4'-P energy: -17.711 tors. eta vs tors. theta energy: -7.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -651.137427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.137427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.137427 (E_RNA) where: Base-Base interactions energy: -456.238 where: short stacking energy: -177.994 Base-Backbone interact. energy: -2.597 local terms energy: -192.302334 where: bonds (distance) C4'-P energy: -32.870 bonds (distance) P-C4' energy: -41.995 flat angles C4'-P-C4' energy: -40.635 flat angles P-C4'-P energy: -24.944 tors. eta vs tors. theta energy: -51.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -624.133243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.133243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.133243 (E_RNA) where: Base-Base interactions energy: -428.568 where: short stacking energy: -183.686 Base-Backbone interact. energy: -0.471 local terms energy: -195.093344 where: bonds (distance) C4'-P energy: -31.617 bonds (distance) P-C4' energy: -40.890 flat angles C4'-P-C4' energy: -41.305 flat angles P-C4'-P energy: -27.154 tors. eta vs tors. theta energy: -54.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -593.518719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.518719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.518719 (E_RNA) where: Base-Base interactions energy: -404.372 where: short stacking energy: -175.964 Base-Backbone interact. energy: -0.112 local terms energy: -189.034795 where: bonds (distance) C4'-P energy: -30.951 bonds (distance) P-C4' energy: -30.578 flat angles C4'-P-C4' energy: -41.639 flat angles P-C4'-P energy: -30.793 tors. eta vs tors. theta energy: -55.073 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: 7 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -565.941610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.941610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.941610 (E_RNA) where: Base-Base interactions energy: -387.553 where: short stacking energy: -156.507 Base-Backbone interact. energy: -1.013 local terms energy: -177.374911 where: bonds (distance) C4'-P energy: -26.485 bonds (distance) P-C4' energy: -42.044 flat angles C4'-P-C4' energy: -40.952 flat angles P-C4'-P energy: -20.756 tors. eta vs tors. theta energy: -47.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -555.002010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.002010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.002010 (E_RNA) where: Base-Base interactions energy: -381.104 where: short stacking energy: -150.472 Base-Backbone interact. energy: -0.502 local terms energy: -173.395552 where: bonds (distance) C4'-P energy: -31.227 bonds (distance) P-C4' energy: -36.867 flat angles C4'-P-C4' energy: -40.230 flat angles P-C4'-P energy: -21.118 tors. eta vs tors. theta energy: -43.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -511.975471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.975471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.975471 (E_RNA) where: Base-Base interactions energy: -339.289 where: short stacking energy: -129.214 Base-Backbone interact. energy: -0.700 local terms energy: -171.986446 where: bonds (distance) C4'-P energy: -35.143 bonds (distance) P-C4' energy: -37.389 flat angles C4'-P-C4' energy: -33.506 flat angles P-C4'-P energy: -30.375 tors. eta vs tors. theta energy: -35.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -420.491767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.491767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.491767 (E_RNA) where: Base-Base interactions energy: -277.848 where: short stacking energy: -116.382 Base-Backbone interact. energy: -0.448 local terms energy: -142.195859 where: bonds (distance) C4'-P energy: -26.049 bonds (distance) P-C4' energy: -34.107 flat angles C4'-P-C4' energy: -37.188 flat angles P-C4'-P energy: -20.352 tors. eta vs tors. theta energy: -24.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -378.156573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.156573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.156573 (E_RNA) where: Base-Base interactions energy: -250.162 where: short stacking energy: -109.723 Base-Backbone interact. energy: -1.971 local terms energy: -126.023210 where: bonds (distance) C4'-P energy: -25.602 bonds (distance) P-C4' energy: -26.391 flat angles C4'-P-C4' energy: -34.958 flat angles P-C4'-P energy: -17.727 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: 9, replica: 1 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -235.390569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.390569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.390569 (E_RNA) where: Base-Base interactions energy: -131.829 where: short stacking energy: -71.235 Base-Backbone interact. energy: 13.118 local terms energy: -116.679170 where: bonds (distance) C4'-P energy: -24.006 bonds (distance) P-C4' energy: -42.671 flat angles C4'-P-C4' energy: -27.623 flat angles P-C4'-P energy: -15.070 tors. eta vs tors. theta energy: -7.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -176.704150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.704150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.704150 (E_RNA) where: Base-Base interactions energy: -68.802 where: short stacking energy: -44.225 Base-Backbone interact. energy: 0.603 local terms energy: -108.504581 where: bonds (distance) C4'-P energy: -33.463 bonds (distance) P-C4' energy: -35.680 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -19.893 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: 3 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -650.593805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.593805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.593805 (E_RNA) where: Base-Base interactions energy: -452.150 where: short stacking energy: -179.468 Base-Backbone interact. energy: -0.868 local terms energy: -197.575264 where: bonds (distance) C4'-P energy: -35.175 bonds (distance) P-C4' energy: -43.675 flat angles C4'-P-C4' energy: -37.484 flat angles P-C4'-P energy: -31.365 tors. eta vs tors. theta energy: -49.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -628.581599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.581599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.581599 (E_RNA) where: Base-Base interactions energy: -433.431 where: short stacking energy: -178.779 Base-Backbone interact. energy: -0.797 local terms energy: -194.353338 where: bonds (distance) C4'-P energy: -36.432 bonds (distance) P-C4' energy: -38.891 flat angles C4'-P-C4' energy: -37.712 flat angles P-C4'-P energy: -26.386 tors. eta vs tors. theta energy: -54.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -598.713633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.713633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.713633 (E_RNA) where: Base-Base interactions energy: -401.790 where: short stacking energy: -168.453 Base-Backbone interact. energy: -0.751 local terms energy: -196.173548 where: bonds (distance) C4'-P energy: -36.810 bonds (distance) P-C4' energy: -32.863 flat angles C4'-P-C4' energy: -43.514 flat angles P-C4'-P energy: -26.576 tors. eta vs tors. theta energy: -56.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -577.886473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.886473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.886473 (E_RNA) where: Base-Base interactions energy: -381.806 where: short stacking energy: -149.824 Base-Backbone interact. energy: -0.421 local terms energy: -195.658798 where: bonds (distance) C4'-P energy: -33.307 bonds (distance) P-C4' energy: -37.809 flat angles C4'-P-C4' energy: -41.409 flat angles P-C4'-P energy: -32.927 tors. eta vs tors. theta energy: -50.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -545.992112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.992112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.992112 (E_RNA) where: Base-Base interactions energy: -361.433 where: short stacking energy: -147.937 Base-Backbone interact. energy: -0.485 local terms energy: -184.074595 where: bonds (distance) C4'-P energy: -42.449 bonds (distance) P-C4' energy: -27.811 flat angles C4'-P-C4' energy: -41.018 flat angles P-C4'-P energy: -26.729 tors. eta vs tors. theta energy: -46.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -494.717416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.717416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.717416 (E_RNA) where: Base-Base interactions energy: -342.560 where: short stacking energy: -131.737 Base-Backbone interact. energy: -0.053 local terms energy: -152.104147 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -34.304 flat angles C4'-P-C4' energy: -40.947 flat angles P-C4'-P energy: -24.775 tors. eta vs tors. theta energy: -26.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -418.540786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.540786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.540786 (E_RNA) where: Base-Base interactions energy: -269.089 where: short stacking energy: -127.077 Base-Backbone interact. energy: 0.498 local terms energy: -149.950276 where: bonds (distance) C4'-P energy: -36.839 bonds (distance) P-C4' energy: -26.569 flat angles C4'-P-C4' energy: -32.917 flat angles P-C4'-P energy: -23.545 tors. eta vs tors. theta energy: -30.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -390.275976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.275976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.275976 (E_RNA) where: Base-Base interactions energy: -256.754 where: short stacking energy: -107.762 Base-Backbone interact. energy: -1.433 local terms energy: -132.089054 where: bonds (distance) C4'-P energy: -32.478 bonds (distance) P-C4' energy: -31.628 flat angles C4'-P-C4' energy: -27.101 flat angles P-C4'-P energy: -20.098 tors. eta vs tors. theta energy: -20.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -257.128453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.128453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.128453 (E_RNA) where: Base-Base interactions energy: -136.231 where: short stacking energy: -77.443 Base-Backbone interact. energy: -0.099 local terms energy: -120.798072 where: bonds (distance) C4'-P energy: -34.458 bonds (distance) P-C4' energy: -32.852 flat angles C4'-P-C4' energy: -27.898 flat angles P-C4'-P energy: -15.943 tors. eta vs tors. theta energy: -9.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -170.326035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.326035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.326035 (E_RNA) where: Base-Base interactions energy: -52.958 where: short stacking energy: -48.957 Base-Backbone interact. energy: -0.372 local terms energy: -116.996140 where: bonds (distance) C4'-P energy: -37.278 bonds (distance) P-C4' energy: -37.344 flat angles C4'-P-C4' energy: -26.224 flat angles P-C4'-P energy: -12.939 tors. eta vs tors. theta energy: -3.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -662.329212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.329212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.329212 (E_RNA) where: Base-Base interactions energy: -462.319 where: short stacking energy: -183.274 Base-Backbone interact. energy: 1.026 local terms energy: -201.035888 where: bonds (distance) C4'-P energy: -42.246 bonds (distance) P-C4' energy: -32.764 flat angles C4'-P-C4' energy: -43.225 flat angles P-C4'-P energy: -25.674 tors. eta vs tors. theta energy: -57.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -605.838491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.838491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.838491 (E_RNA) where: Base-Base interactions energy: -418.079 where: short stacking energy: -170.073 Base-Backbone interact. energy: -1.028 local terms energy: -186.731478 where: bonds (distance) C4'-P energy: -33.234 bonds (distance) P-C4' energy: -38.665 flat angles C4'-P-C4' energy: -39.435 flat angles P-C4'-P energy: -28.062 tors. eta vs tors. theta energy: -47.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -597.557158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.557158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.557158 (E_RNA) where: Base-Base interactions energy: -394.984 where: short stacking energy: -166.137 Base-Backbone interact. energy: -1.278 local terms energy: -201.294885 where: bonds (distance) C4'-P energy: -36.921 bonds (distance) P-C4' energy: -40.867 flat angles C4'-P-C4' energy: -40.881 flat angles P-C4'-P energy: -33.063 tors. eta vs tors. theta energy: -49.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -598.269411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.269411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.269411 (E_RNA) where: Base-Base interactions energy: -406.917 where: short stacking energy: -172.679 Base-Backbone interact. energy: -0.500 local terms energy: -190.852008 where: bonds (distance) C4'-P energy: -35.586 bonds (distance) P-C4' energy: -34.261 flat angles C4'-P-C4' energy: -42.410 flat angles P-C4'-P energy: -25.953 tors. eta vs tors. theta energy: -52.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -523.394103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.394103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.394103 (E_RNA) where: Base-Base interactions energy: -344.448 where: short stacking energy: -138.855 Base-Backbone interact. energy: -1.427 local terms energy: -177.519297 where: bonds (distance) C4'-P energy: -37.520 bonds (distance) P-C4' energy: -39.087 flat angles C4'-P-C4' energy: -39.163 flat angles P-C4'-P energy: -28.850 tors. eta vs tors. theta energy: -32.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -461.808758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.808758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.808758 (E_RNA) where: Base-Base interactions energy: -316.560 where: short stacking energy: -117.960 Base-Backbone interact. energy: -1.505 local terms energy: -143.743508 where: bonds (distance) C4'-P energy: -29.638 bonds (distance) P-C4' energy: -30.830 flat angles C4'-P-C4' energy: -32.209 flat angles P-C4'-P energy: -17.458 tors. eta vs tors. theta energy: -33.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -378.609566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.609566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.609566 (E_RNA) where: Base-Base interactions energy: -234.223 where: short stacking energy: -114.663 Base-Backbone interact. energy: -0.029 local terms energy: -144.357068 where: bonds (distance) C4'-P energy: -32.458 bonds (distance) P-C4' energy: -35.780 flat angles C4'-P-C4' energy: -30.926 flat angles P-C4'-P energy: -17.723 tors. eta vs tors. theta energy: -27.471 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: 8, replica: 6 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -398.054725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.054725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.054725 (E_RNA) where: Base-Base interactions energy: -247.113 where: short stacking energy: -122.425 Base-Backbone interact. energy: -0.299 local terms energy: -150.642232 where: bonds (distance) C4'-P energy: -26.815 bonds (distance) P-C4' energy: -36.953 flat angles C4'-P-C4' energy: -32.673 flat angles P-C4'-P energy: -20.874 tors. eta vs tors. theta energy: -33.327 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: 1 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -279.255390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.255390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.255390 (E_RNA) where: Base-Base interactions energy: -142.907 where: short stacking energy: -79.039 Base-Backbone interact. energy: -0.927 local terms energy: -135.421242 where: bonds (distance) C4'-P energy: -33.048 bonds (distance) P-C4' energy: -39.581 flat angles C4'-P-C4' energy: -32.070 flat angles P-C4'-P energy: -19.063 tors. eta vs tors. theta energy: -11.661 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: 9 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -160.863640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.863640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.863640 (E_RNA) where: Base-Base interactions energy: -51.631 where: short stacking energy: -46.573 Base-Backbone interact. energy: -0.739 local terms energy: -108.493744 where: bonds (distance) C4'-P energy: -29.765 bonds (distance) P-C4' energy: -36.219 flat angles C4'-P-C4' energy: -28.111 flat angles P-C4'-P energy: -17.066 tors. eta vs tors. theta energy: 2.667 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: 3 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -650.535913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.535913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.535913 (E_RNA) where: Base-Base interactions energy: -462.396 where: short stacking energy: -195.189 Base-Backbone interact. energy: -0.644 local terms energy: -187.496077 where: bonds (distance) C4'-P energy: -30.571 bonds (distance) P-C4' energy: -31.374 flat angles C4'-P-C4' energy: -39.554 flat angles P-C4'-P energy: -29.487 tors. eta vs tors. theta energy: -56.509 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: 2 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -621.330018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.330018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.330018 (E_RNA) where: Base-Base interactions energy: -433.841 where: short stacking energy: -167.829 Base-Backbone interact. energy: -2.136 local terms energy: -185.353713 where: bonds (distance) C4'-P energy: -34.677 bonds (distance) P-C4' energy: -38.107 flat angles C4'-P-C4' energy: -40.377 flat angles P-C4'-P energy: -26.637 tors. eta vs tors. theta energy: -45.555 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: 193 Temperature: 1.000000 Total energy: -610.426341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.426341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.426341 (E_RNA) where: Base-Base interactions energy: -417.226 where: short stacking energy: -176.563 Base-Backbone interact. energy: -3.104 local terms energy: -190.096775 where: bonds (distance) C4'-P energy: -40.500 bonds (distance) P-C4' energy: -40.505 flat angles C4'-P-C4' energy: -31.561 flat angles P-C4'-P energy: -21.533 tors. eta vs tors. theta energy: -55.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -603.695487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.695487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.695487 (E_RNA) where: Base-Base interactions energy: -412.539 where: short stacking energy: -187.040 Base-Backbone interact. energy: -0.299 local terms energy: -190.856981 where: bonds (distance) C4'-P energy: -31.663 bonds (distance) P-C4' energy: -35.740 flat angles C4'-P-C4' energy: -44.024 flat angles P-C4'-P energy: -28.422 tors. eta vs tors. theta energy: -51.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -516.130757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.130757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.130757 (E_RNA) where: Base-Base interactions energy: -352.880 where: short stacking energy: -155.780 Base-Backbone interact. energy: -0.080 local terms energy: -163.169986 where: bonds (distance) C4'-P energy: -35.922 bonds (distance) P-C4' energy: -30.003 flat angles C4'-P-C4' energy: -36.872 flat angles P-C4'-P energy: -19.064 tors. eta vs tors. theta energy: -41.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -482.029831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.029831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.029831 (E_RNA) where: Base-Base interactions energy: -326.096 where: short stacking energy: -122.355 Base-Backbone interact. energy: -1.089 local terms energy: -154.844639 where: bonds (distance) C4'-P energy: -35.303 bonds (distance) P-C4' energy: -28.045 flat angles C4'-P-C4' energy: -42.443 flat angles P-C4'-P energy: -23.463 tors. eta vs tors. theta energy: -25.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -398.544332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.544332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.544332 (E_RNA) where: Base-Base interactions energy: -244.872 where: short stacking energy: -113.929 Base-Backbone interact. energy: -0.896 local terms energy: -152.776180 where: bonds (distance) C4'-P energy: -35.560 bonds (distance) P-C4' energy: -32.749 flat angles C4'-P-C4' energy: -35.699 flat angles P-C4'-P energy: -25.735 tors. eta vs tors. theta energy: -23.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -385.461393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.461393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.461393 (E_RNA) where: Base-Base interactions energy: -228.547 where: short stacking energy: -110.405 Base-Backbone interact. energy: 0.034 local terms energy: -156.947926 where: bonds (distance) C4'-P energy: -32.053 bonds (distance) P-C4' energy: -35.440 flat angles C4'-P-C4' energy: -37.382 flat angles P-C4'-P energy: -25.442 tors. eta vs tors. theta energy: -26.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -281.241874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.241874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.241874 (E_RNA) where: Base-Base interactions energy: -154.753 where: short stacking energy: -80.389 Base-Backbone interact. energy: -1.443 local terms energy: -125.045767 where: bonds (distance) C4'-P energy: -36.364 bonds (distance) P-C4' energy: -32.300 flat angles C4'-P-C4' energy: -28.018 flat angles P-C4'-P energy: -16.482 tors. eta vs tors. theta energy: -11.882 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: 10, replica: 9 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -169.864940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.864940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.864940 (E_RNA) where: Base-Base interactions energy: -65.609 where: short stacking energy: -58.931 Base-Backbone interact. energy: 2.600 local terms energy: -106.856429 where: bonds (distance) C4'-P energy: -30.433 bonds (distance) P-C4' energy: -20.865 flat angles C4'-P-C4' energy: -21.876 flat angles P-C4'-P energy: -23.983 tors. eta vs tors. theta energy: -9.700 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: 194 Temperature: 0.900000 Total energy: -642.241824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.241824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.241824 (E_RNA) where: Base-Base interactions energy: -442.165 where: short stacking energy: -182.655 Base-Backbone interact. energy: -0.663 local terms energy: -199.414458 where: bonds (distance) C4'-P energy: -40.304 bonds (distance) P-C4' energy: -40.514 flat angles C4'-P-C4' energy: -40.554 flat angles P-C4'-P energy: -25.827 tors. eta vs tors. theta energy: -52.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -646.682268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.682268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.682268 (E_RNA) where: Base-Base interactions energy: -460.879 where: short stacking energy: -180.252 Base-Backbone interact. energy: -1.008 local terms energy: -184.795635 where: bonds (distance) C4'-P energy: -35.530 bonds (distance) P-C4' energy: -40.608 flat angles C4'-P-C4' energy: -37.047 flat angles P-C4'-P energy: -24.244 tors. eta vs tors. theta energy: -47.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -599.945113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.945113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.945113 (E_RNA) where: Base-Base interactions energy: -405.419 where: short stacking energy: -170.927 Base-Backbone interact. energy: -0.097 local terms energy: -194.429289 where: bonds (distance) C4'-P energy: -40.454 bonds (distance) P-C4' energy: -37.215 flat angles C4'-P-C4' energy: -43.396 flat angles P-C4'-P energy: -20.913 tors. eta vs tors. theta energy: -52.452 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: 4, replica: 10 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -588.226279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.226279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.226279 (E_RNA) where: Base-Base interactions energy: -404.622 where: short stacking energy: -162.943 Base-Backbone interact. energy: -0.047 local terms energy: -183.556709 where: bonds (distance) C4'-P energy: -38.746 bonds (distance) P-C4' energy: -31.420 flat angles C4'-P-C4' energy: -40.256 flat angles P-C4'-P energy: -26.844 tors. eta vs tors. theta energy: -46.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -532.392439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.392439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.392439 (E_RNA) where: Base-Base interactions energy: -358.893 where: short stacking energy: -157.783 Base-Backbone interact. energy: -0.032 local terms energy: -173.467563 where: bonds (distance) C4'-P energy: -27.221 bonds (distance) P-C4' energy: -34.583 flat angles C4'-P-C4' energy: -39.494 flat angles P-C4'-P energy: -26.675 tors. eta vs tors. theta energy: -45.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -490.129848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.129848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.129848 (E_RNA) where: Base-Base interactions energy: -332.937 where: short stacking energy: -139.131 Base-Backbone interact. energy: 2.974 local terms energy: -160.167039 where: bonds (distance) C4'-P energy: -36.888 bonds (distance) P-C4' energy: -36.340 flat angles C4'-P-C4' energy: -28.450 flat angles P-C4'-P energy: -21.077 tors. eta vs tors. theta energy: -37.412 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: 6 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -395.375479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.375479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.375479 (E_RNA) where: Base-Base interactions energy: -244.705 where: short stacking energy: -116.852 Base-Backbone interact. energy: -0.117 local terms energy: -150.553657 where: bonds (distance) C4'-P energy: -29.887 bonds (distance) P-C4' energy: -32.458 flat angles C4'-P-C4' energy: -38.605 flat angles P-C4'-P energy: -21.628 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: 8, replica: 8 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -384.635221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.635221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.635221 (E_RNA) where: Base-Base interactions energy: -243.009 where: short stacking energy: -115.974 Base-Backbone interact. energy: -0.730 local terms energy: -140.896406 where: bonds (distance) C4'-P energy: -30.947 bonds (distance) P-C4' energy: -28.870 flat angles C4'-P-C4' energy: -40.387 flat angles P-C4'-P energy: -17.783 tors. eta vs tors. theta energy: -22.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -249.139017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.139017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.139017 (E_RNA) where: Base-Base interactions energy: -138.268 where: short stacking energy: -83.058 Base-Backbone interact. energy: 0.491 local terms energy: -111.362247 where: bonds (distance) C4'-P energy: -34.486 bonds (distance) P-C4' energy: -32.435 flat angles C4'-P-C4' energy: -29.551 flat angles P-C4'-P energy: -15.817 tors. eta vs tors. theta energy: 0.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -190.713441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.713441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.713441 (E_RNA) where: Base-Base interactions energy: -71.296 where: short stacking energy: -70.314 Base-Backbone interact. energy: -0.730 local terms energy: -118.687342 where: bonds (distance) C4'-P energy: -26.712 bonds (distance) P-C4' energy: -33.255 flat angles C4'-P-C4' energy: -31.284 flat angles P-C4'-P energy: -21.745 tors. eta vs tors. theta energy: -5.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -654.490809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.490809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.490809 (E_RNA) where: Base-Base interactions energy: -456.255 where: short stacking energy: -172.914 Base-Backbone interact. energy: -0.792 local terms energy: -197.444434 where: bonds (distance) C4'-P energy: -39.693 bonds (distance) P-C4' energy: -42.065 flat angles C4'-P-C4' energy: -37.714 flat angles P-C4'-P energy: -31.082 tors. eta vs tors. theta energy: -46.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -647.571771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.571771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.571771 (E_RNA) where: Base-Base interactions energy: -456.906 where: short stacking energy: -181.795 Base-Backbone interact. energy: -0.082 local terms energy: -190.584033 where: bonds (distance) C4'-P energy: -35.030 bonds (distance) P-C4' energy: -39.526 flat angles C4'-P-C4' energy: -42.202 flat angles P-C4'-P energy: -24.615 tors. eta vs tors. theta energy: -49.210 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: 3, replica: 5 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -577.742868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.742868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.742868 (E_RNA) where: Base-Base interactions energy: -389.450 where: short stacking energy: -167.431 Base-Backbone interact. energy: 1.119 local terms energy: -189.411411 where: bonds (distance) C4'-P energy: -35.253 bonds (distance) P-C4' energy: -37.072 flat angles C4'-P-C4' energy: -39.971 flat angles P-C4'-P energy: -30.525 tors. eta vs tors. theta energy: -46.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -566.501180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.501180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.501180 (E_RNA) where: Base-Base interactions energy: -381.477 where: short stacking energy: -165.416 Base-Backbone interact. energy: -1.180 local terms energy: -183.844204 where: bonds (distance) C4'-P energy: -28.824 bonds (distance) P-C4' energy: -31.426 flat angles C4'-P-C4' energy: -39.887 flat angles P-C4'-P energy: -32.443 tors. eta vs tors. theta energy: -51.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -516.071657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.071657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.071657 (E_RNA) where: Base-Base interactions energy: -334.096 where: short stacking energy: -139.810 Base-Backbone interact. energy: -1.295 local terms energy: -180.680488 where: bonds (distance) C4'-P energy: -39.293 bonds (distance) P-C4' energy: -34.928 flat angles C4'-P-C4' energy: -38.798 flat angles P-C4'-P energy: -25.334 tors. eta vs tors. theta energy: -42.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -504.134501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.134501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.134501 (E_RNA) where: Base-Base interactions energy: -350.564 where: short stacking energy: -141.282 Base-Backbone interact. energy: -1.474 local terms energy: -152.096171 where: bonds (distance) C4'-P energy: -30.615 bonds (distance) P-C4' energy: -37.479 flat angles C4'-P-C4' energy: -31.108 flat angles P-C4'-P energy: -18.692 tors. eta vs tors. theta energy: -34.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -381.636654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.636654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.636654 (E_RNA) where: Base-Base interactions energy: -242.923 where: short stacking energy: -115.324 Base-Backbone interact. energy: -0.282 local terms energy: -138.431045 where: bonds (distance) C4'-P energy: -29.826 bonds (distance) P-C4' energy: -36.438 flat angles C4'-P-C4' energy: -31.630 flat angles P-C4'-P energy: -17.294 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: 8, replica: 8 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -366.212094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.212094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.212094 (E_RNA) where: Base-Base interactions energy: -233.640 where: short stacking energy: -112.673 Base-Backbone interact. energy: -0.845 local terms energy: -131.726754 where: bonds (distance) C4'-P energy: -28.749 bonds (distance) P-C4' energy: -32.797 flat angles C4'-P-C4' energy: -33.081 flat angles P-C4'-P energy: -18.066 tors. eta vs tors. theta energy: -19.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -264.949983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.949983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.949983 (E_RNA) where: Base-Base interactions energy: -140.498 where: short stacking energy: -74.964 Base-Backbone interact. energy: -2.231 local terms energy: -122.220883 where: bonds (distance) C4'-P energy: -17.653 bonds (distance) P-C4' energy: -35.405 flat angles C4'-P-C4' energy: -33.417 flat angles P-C4'-P energy: -19.161 tors. eta vs tors. theta energy: -16.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -168.518986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.518986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.518986 (E_RNA) where: Base-Base interactions energy: -60.543 where: short stacking energy: -56.683 Base-Backbone interact. energy: -0.513 local terms energy: -107.462660 where: bonds (distance) C4'-P energy: -28.089 bonds (distance) P-C4' energy: -40.741 flat angles C4'-P-C4' energy: -26.505 flat angles P-C4'-P energy: -15.147 tors. eta vs tors. theta energy: 3.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -656.424563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.424563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.424563 (E_RNA) where: Base-Base interactions energy: -456.283 where: short stacking energy: -191.364 Base-Backbone interact. energy: -0.846 local terms energy: -199.295500 where: bonds (distance) C4'-P energy: -38.665 bonds (distance) P-C4' energy: -42.728 flat angles C4'-P-C4' energy: -43.333 flat angles P-C4'-P energy: -22.179 tors. eta vs tors. theta energy: -52.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -639.415144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.415144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.415144 (E_RNA) where: Base-Base interactions energy: -457.031 where: short stacking energy: -176.539 Base-Backbone interact. energy: -2.375 local terms energy: -180.008741 where: bonds (distance) C4'-P energy: -36.247 bonds (distance) P-C4' energy: -35.887 flat angles C4'-P-C4' energy: -36.046 flat angles P-C4'-P energy: -27.407 tors. eta vs tors. theta energy: -44.421 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: 10 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -608.407145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.407145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.407145 (E_RNA) where: Base-Base interactions energy: -425.251 where: short stacking energy: -181.374 Base-Backbone interact. energy: -0.761 local terms energy: -182.394864 where: bonds (distance) C4'-P energy: -37.768 bonds (distance) P-C4' energy: -33.279 flat angles C4'-P-C4' energy: -28.857 flat angles P-C4'-P energy: -31.594 tors. eta vs tors. theta energy: -50.897 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: 5 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -573.521657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.521657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.521657 (E_RNA) where: Base-Base interactions energy: -392.401 where: short stacking energy: -180.156 Base-Backbone interact. energy: -0.094 local terms energy: -181.026790 where: bonds (distance) C4'-P energy: -41.061 bonds (distance) P-C4' energy: -31.000 flat angles C4'-P-C4' energy: -34.882 flat angles P-C4'-P energy: -27.002 tors. eta vs tors. theta energy: -47.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -521.725174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.725174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.725174 (E_RNA) where: Base-Base interactions energy: -355.307 where: short stacking energy: -139.710 Base-Backbone interact. energy: 0.177 local terms energy: -166.594657 where: bonds (distance) C4'-P energy: -20.758 bonds (distance) P-C4' energy: -41.981 flat angles C4'-P-C4' energy: -41.189 flat angles P-C4'-P energy: -23.989 tors. eta vs tors. theta energy: -38.677 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: 7 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -511.503447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.503447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.503447 (E_RNA) where: Base-Base interactions energy: -353.060 where: short stacking energy: -151.550 Base-Backbone interact. energy: -0.962 local terms energy: -157.481703 where: bonds (distance) C4'-P energy: -29.367 bonds (distance) P-C4' energy: -31.283 flat angles C4'-P-C4' energy: -36.316 flat angles P-C4'-P energy: -19.573 tors. eta vs tors. theta energy: -40.943 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: 6 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -388.088257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.088257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.088257 (E_RNA) where: Base-Base interactions energy: -261.585 where: short stacking energy: -113.850 Base-Backbone interact. energy: -0.891 local terms energy: -125.611908 where: bonds (distance) C4'-P energy: -16.945 bonds (distance) P-C4' energy: -38.108 flat angles C4'-P-C4' energy: -24.903 flat angles P-C4'-P energy: -27.041 tors. eta vs tors. theta energy: -18.615 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: 196 Temperature: 1.250000 Total energy: -332.842975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.842975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.842975 (E_RNA) where: Base-Base interactions energy: -196.743 where: short stacking energy: -110.133 Base-Backbone interact. energy: 1.773 local terms energy: -137.873259 where: bonds (distance) C4'-P energy: -33.426 bonds (distance) P-C4' energy: -36.984 flat angles C4'-P-C4' energy: -30.306 flat angles P-C4'-P energy: -18.441 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: 1 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -234.440766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.440766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.440766 (E_RNA) where: Base-Base interactions energy: -118.994 where: short stacking energy: -61.996 Base-Backbone interact. energy: 3.384 local terms energy: -118.831259 where: bonds (distance) C4'-P energy: -27.988 bonds (distance) P-C4' energy: -35.628 flat angles C4'-P-C4' energy: -31.821 flat angles P-C4'-P energy: -18.244 tors. eta vs tors. theta energy: -5.151 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: 9 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -158.594602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.594602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.594602 (E_RNA) where: Base-Base interactions energy: -60.291 where: short stacking energy: -58.734 Base-Backbone interact. energy: -0.370 local terms energy: -97.933822 where: bonds (distance) C4'-P energy: -28.390 bonds (distance) P-C4' energy: -23.623 flat angles C4'-P-C4' energy: -30.910 flat angles P-C4'-P energy: -14.997 tors. eta vs tors. theta energy: -0.014 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: 1, replica: 3 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -653.059208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.059208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.059208 (E_RNA) where: Base-Base interactions energy: -461.543 where: short stacking energy: -184.423 Base-Backbone interact. energy: -0.807 local terms energy: -190.709811 where: bonds (distance) C4'-P energy: -34.831 bonds (distance) P-C4' energy: -41.634 flat angles C4'-P-C4' energy: -40.703 flat angles P-C4'-P energy: -21.863 tors. eta vs tors. theta energy: -51.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -653.925267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.925267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.925267 (E_RNA) where: Base-Base interactions energy: -452.051 where: short stacking energy: -177.542 Base-Backbone interact. energy: -1.097 local terms energy: -200.777094 where: bonds (distance) C4'-P energy: -38.364 bonds (distance) P-C4' energy: -42.783 flat angles C4'-P-C4' energy: -44.181 flat angles P-C4'-P energy: -27.524 tors. eta vs tors. theta energy: -47.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -601.571041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.571041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.571041 (E_RNA) where: Base-Base interactions energy: -411.363 where: short stacking energy: -168.196 Base-Backbone interact. energy: -1.006 local terms energy: -189.201230 where: bonds (distance) C4'-P energy: -38.213 bonds (distance) P-C4' energy: -38.779 flat angles C4'-P-C4' energy: -35.176 flat angles P-C4'-P energy: -28.201 tors. eta vs tors. theta energy: -48.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -605.014065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.014065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.014065 (E_RNA) where: Base-Base interactions energy: -407.413 where: short stacking energy: -182.581 Base-Backbone interact. energy: -0.763 local terms energy: -196.837355 where: bonds (distance) C4'-P energy: -37.519 bonds (distance) P-C4' energy: -38.140 flat angles C4'-P-C4' energy: -38.297 flat angles P-C4'-P energy: -25.667 tors. eta vs tors. theta energy: -57.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -528.770901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.770901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.770901 (E_RNA) where: Base-Base interactions energy: -370.071 where: short stacking energy: -146.226 Base-Backbone interact. energy: -1.364 local terms energy: -157.335395 where: bonds (distance) C4'-P energy: -39.356 bonds (distance) P-C4' energy: -31.052 flat angles C4'-P-C4' energy: -31.138 flat angles P-C4'-P energy: -21.621 tors. eta vs tors. theta energy: -34.168 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: 7 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -523.982171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.982171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.982171 (E_RNA) where: Base-Base interactions energy: -351.340 where: short stacking energy: -152.628 Base-Backbone interact. energy: -0.776 local terms energy: -171.866880 where: bonds (distance) C4'-P energy: -34.451 bonds (distance) P-C4' energy: -33.698 flat angles C4'-P-C4' energy: -30.404 flat angles P-C4'-P energy: -24.932 tors. eta vs tors. theta energy: -48.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -391.501890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.501890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.501890 (E_RNA) where: Base-Base interactions energy: -240.757 where: short stacking energy: -122.275 Base-Backbone interact. energy: 1.359 local terms energy: -152.103345 where: bonds (distance) C4'-P energy: -33.895 bonds (distance) P-C4' energy: -36.245 flat angles C4'-P-C4' energy: -31.931 flat angles P-C4'-P energy: -23.582 tors. eta vs tors. theta energy: -26.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -303.205702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.205702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.205702 (E_RNA) where: Base-Base interactions energy: -178.644 where: short stacking energy: -106.919 Base-Backbone interact. energy: 0.142 local terms energy: -124.703494 where: bonds (distance) C4'-P energy: -30.914 bonds (distance) P-C4' energy: -32.705 flat angles C4'-P-C4' energy: -25.697 flat angles P-C4'-P energy: -10.292 tors. eta vs tors. theta energy: -25.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -293.523624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.523624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.523624 (E_RNA) where: Base-Base interactions energy: -175.959 where: short stacking energy: -84.985 Base-Backbone interact. energy: -0.800 local terms energy: -116.764182 where: bonds (distance) C4'-P energy: -28.445 bonds (distance) P-C4' energy: -37.165 flat angles C4'-P-C4' energy: -27.721 flat angles P-C4'-P energy: -14.256 tors. eta vs tors. theta energy: -9.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -200.839440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.839440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.839440 (E_RNA) where: Base-Base interactions energy: -95.928 where: short stacking energy: -56.416 Base-Backbone interact. energy: 2.564 local terms energy: -107.475835 where: bonds (distance) C4'-P energy: -35.642 bonds (distance) P-C4' energy: -37.503 flat angles C4'-P-C4' energy: -12.736 flat angles P-C4'-P energy: -20.718 tors. eta vs tors. theta energy: -0.877 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: 1, replica: 3 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -649.717399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.717399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.717399 (E_RNA) where: Base-Base interactions energy: -455.197 where: short stacking energy: -188.012 Base-Backbone interact. energy: -0.347 local terms energy: -194.173256 where: bonds (distance) C4'-P energy: -33.541 bonds (distance) P-C4' energy: -38.535 flat angles C4'-P-C4' energy: -39.199 flat angles P-C4'-P energy: -30.618 tors. eta vs tors. theta energy: -52.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -630.026030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.026030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.026030 (E_RNA) where: Base-Base interactions energy: -436.556 where: short stacking energy: -170.017 Base-Backbone interact. energy: -0.498 local terms energy: -192.972020 where: bonds (distance) C4'-P energy: -35.982 bonds (distance) P-C4' energy: -43.621 flat angles C4'-P-C4' energy: -43.269 flat angles P-C4'-P energy: -26.758 tors. eta vs tors. theta energy: -43.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -613.778181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.778181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.778181 (E_RNA) where: Base-Base interactions energy: -419.379 where: short stacking energy: -176.761 Base-Backbone interact. energy: -0.893 local terms energy: -193.505709 where: bonds (distance) C4'-P energy: -30.738 bonds (distance) P-C4' energy: -40.575 flat angles C4'-P-C4' energy: -36.659 flat angles P-C4'-P energy: -31.292 tors. eta vs tors. theta energy: -54.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -587.931474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.931474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.931474 (E_RNA) where: Base-Base interactions energy: -404.399 where: short stacking energy: -155.537 Base-Backbone interact. energy: -0.442 local terms energy: -183.090671 where: bonds (distance) C4'-P energy: -36.556 bonds (distance) P-C4' energy: -37.768 flat angles C4'-P-C4' energy: -43.374 flat angles P-C4'-P energy: -22.799 tors. eta vs tors. theta energy: -42.595 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: 5, replica: 4 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -560.897379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.897379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.897379 (E_RNA) where: Base-Base interactions energy: -378.312 where: short stacking energy: -154.226 Base-Backbone interact. energy: 0.056 local terms energy: -182.641585 where: bonds (distance) C4'-P energy: -34.709 bonds (distance) P-C4' energy: -40.998 flat angles C4'-P-C4' energy: -38.918 flat angles P-C4'-P energy: -24.509 tors. eta vs tors. theta energy: -43.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -528.528977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.528977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.528977 (E_RNA) where: Base-Base interactions energy: -367.221 where: short stacking energy: -151.082 Base-Backbone interact. energy: -0.705 local terms energy: -160.602671 where: bonds (distance) C4'-P energy: -33.202 bonds (distance) P-C4' energy: -30.044 flat angles C4'-P-C4' energy: -36.114 flat angles P-C4'-P energy: -21.728 tors. eta vs tors. theta energy: -39.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -394.530791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.530791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.530791 (E_RNA) where: Base-Base interactions energy: -245.420 where: short stacking energy: -120.208 Base-Backbone interact. energy: 1.284 local terms energy: -150.395183 where: bonds (distance) C4'-P energy: -29.812 bonds (distance) P-C4' energy: -32.233 flat angles C4'-P-C4' energy: -33.103 flat angles P-C4'-P energy: -23.424 tors. eta vs tors. theta energy: -31.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -274.768219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.768219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.768219 (E_RNA) where: Base-Base interactions energy: -152.270 where: short stacking energy: -82.227 Base-Backbone interact. energy: -1.056 local terms energy: -121.442257 where: bonds (distance) C4'-P energy: -29.880 bonds (distance) P-C4' energy: -30.446 flat angles C4'-P-C4' energy: -21.407 flat angles P-C4'-P energy: -20.126 tors. eta vs tors. theta energy: -19.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -276.623415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.623415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.623415 (E_RNA) where: Base-Base interactions energy: -155.186 where: short stacking energy: -67.005 Base-Backbone interact. energy: 1.380 local terms energy: -122.817589 where: bonds (distance) C4'-P energy: -22.717 bonds (distance) P-C4' energy: -35.553 flat angles C4'-P-C4' energy: -33.770 flat angles P-C4'-P energy: -27.592 tors. eta vs tors. theta energy: -3.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -204.010433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.010433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.010433 (E_RNA) where: Base-Base interactions energy: -108.758 where: short stacking energy: -71.761 Base-Backbone interact. energy: -1.705 local terms energy: -93.547936 where: bonds (distance) C4'-P energy: -30.293 bonds (distance) P-C4' energy: -34.433 flat angles C4'-P-C4' energy: -21.838 flat angles P-C4'-P energy: -8.510 tors. eta vs tors. theta energy: 1.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -654.748665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.748665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.748665 (E_RNA) where: Base-Base interactions energy: -465.224 where: short stacking energy: -184.262 Base-Backbone interact. energy: -0.116 local terms energy: -189.408841 where: bonds (distance) C4'-P energy: -35.859 bonds (distance) P-C4' energy: -34.242 flat angles C4'-P-C4' energy: -46.071 flat angles P-C4'-P energy: -24.580 tors. eta vs tors. theta energy: -48.658 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: 2 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -611.320659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.320659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.320659 (E_RNA) where: Base-Base interactions energy: -436.204 where: short stacking energy: -160.091 Base-Backbone interact. energy: 0.268 local terms energy: -175.384771 where: bonds (distance) C4'-P energy: -39.832 bonds (distance) P-C4' energy: -41.808 flat angles C4'-P-C4' energy: -37.751 flat angles P-C4'-P energy: -20.037 tors. eta vs tors. theta energy: -35.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -612.123130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.123130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.123130 (E_RNA) where: Base-Base interactions energy: -422.760 where: short stacking energy: -181.048 Base-Backbone interact. energy: -2.285 local terms energy: -187.077732 where: bonds (distance) C4'-P energy: -28.056 bonds (distance) P-C4' energy: -37.438 flat angles C4'-P-C4' energy: -37.763 flat angles P-C4'-P energy: -26.997 tors. eta vs tors. theta energy: -56.824 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: 10 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -580.492009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.492009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.492009 (E_RNA) where: Base-Base interactions energy: -396.776 where: short stacking energy: -169.211 Base-Backbone interact. energy: -1.586 local terms energy: -182.129597 where: bonds (distance) C4'-P energy: -30.637 bonds (distance) P-C4' energy: -38.674 flat angles C4'-P-C4' energy: -38.019 flat angles P-C4'-P energy: -25.392 tors. eta vs tors. theta energy: -49.407 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: 4 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -533.973174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.973174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.973174 (E_RNA) where: Base-Base interactions energy: -358.422 where: short stacking energy: -151.938 Base-Backbone interact. energy: -0.237 local terms energy: -175.314209 where: bonds (distance) C4'-P energy: -32.787 bonds (distance) P-C4' energy: -39.910 flat angles C4'-P-C4' energy: -37.485 flat angles P-C4'-P energy: -21.581 tors. eta vs tors. theta energy: -43.551 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: 6, replica: 7 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -517.421155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.421155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.421155 (E_RNA) where: Base-Base interactions energy: -360.401 where: short stacking energy: -146.947 Base-Backbone interact. energy: -0.176 local terms energy: -156.844099 where: bonds (distance) C4'-P energy: -24.438 bonds (distance) P-C4' energy: -41.317 flat angles C4'-P-C4' energy: -26.055 flat angles P-C4'-P energy: -23.214 tors. eta vs tors. theta energy: -41.820 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: 6 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -388.973694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.973694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.973694 (E_RNA) where: Base-Base interactions energy: -243.527 where: short stacking energy: -108.083 Base-Backbone interact. energy: -0.213 local terms energy: -145.233567 where: bonds (distance) C4'-P energy: -35.682 bonds (distance) P-C4' energy: -33.921 flat angles C4'-P-C4' energy: -30.148 flat angles P-C4'-P energy: -24.156 tors. eta vs tors. theta energy: -21.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -299.545961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.545961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.545961 (E_RNA) where: Base-Base interactions energy: -173.123 where: short stacking energy: -70.839 Base-Backbone interact. energy: -0.242 local terms energy: -126.181280 where: bonds (distance) C4'-P energy: -28.657 bonds (distance) P-C4' energy: -29.514 flat angles C4'-P-C4' energy: -39.289 flat angles P-C4'-P energy: -21.101 tors. eta vs tors. theta energy: -7.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -261.149735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.149735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.149735 (E_RNA) where: Base-Base interactions energy: -148.200 where: short stacking energy: -82.458 Base-Backbone interact. energy: 1.968 local terms energy: -114.917306 where: bonds (distance) C4'-P energy: -33.323 bonds (distance) P-C4' energy: -32.737 flat angles C4'-P-C4' energy: -24.884 flat angles P-C4'-P energy: -15.346 tors. eta vs tors. theta energy: -8.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -219.071472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.071472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.071472 (E_RNA) where: Base-Base interactions energy: -100.692 where: short stacking energy: -58.920 Base-Backbone interact. energy: -0.874 local terms energy: -117.505692 where: bonds (distance) C4'-P energy: -39.282 bonds (distance) P-C4' energy: -33.523 flat angles C4'-P-C4' energy: -29.104 flat angles P-C4'-P energy: -19.097 tors. eta vs tors. theta energy: 3.500 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: 1, replica: 2 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -668.985203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.985203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.985203 (E_RNA) where: Base-Base interactions energy: -468.487 where: short stacking energy: -179.495 Base-Backbone interact. energy: 0.660 local terms energy: -201.157552 where: bonds (distance) C4'-P energy: -43.046 bonds (distance) P-C4' energy: -38.406 flat angles C4'-P-C4' energy: -43.168 flat angles P-C4'-P energy: -30.356 tors. eta vs tors. theta energy: -46.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -625.415605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.415605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.415605 (E_RNA) where: Base-Base interactions energy: -434.384 where: short stacking energy: -175.597 Base-Backbone interact. energy: -1.491 local terms energy: -189.540814 where: bonds (distance) C4'-P energy: -31.175 bonds (distance) P-C4' energy: -40.514 flat angles C4'-P-C4' energy: -44.319 flat angles P-C4'-P energy: -22.366 tors. eta vs tors. theta energy: -51.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -596.713584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.713584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.713584 (E_RNA) where: Base-Base interactions energy: -402.165 where: short stacking energy: -177.195 Base-Backbone interact. energy: -1.293 local terms energy: -193.255400 where: bonds (distance) C4'-P energy: -34.087 bonds (distance) P-C4' energy: -36.794 flat angles C4'-P-C4' energy: -41.088 flat angles P-C4'-P energy: -22.347 tors. eta vs tors. theta energy: -58.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -571.018344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.018344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.018344 (E_RNA) where: Base-Base interactions energy: -387.343 where: short stacking energy: -175.434 Base-Backbone interact. energy: 0.282 local terms energy: -183.957027 where: bonds (distance) C4'-P energy: -40.274 bonds (distance) P-C4' energy: -36.089 flat angles C4'-P-C4' energy: -33.589 flat angles P-C4'-P energy: -28.851 tors. eta vs tors. theta energy: -45.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -525.907263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.907263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.907263 (E_RNA) where: Base-Base interactions energy: -352.306 where: short stacking energy: -156.688 Base-Backbone interact. energy: -0.247 local terms energy: -173.354645 where: bonds (distance) C4'-P energy: -40.618 bonds (distance) P-C4' energy: -30.521 flat angles C4'-P-C4' energy: -32.904 flat angles P-C4'-P energy: -24.193 tors. eta vs tors. theta energy: -45.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -514.558359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.558359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.558359 (E_RNA) where: Base-Base interactions energy: -351.602 where: short stacking energy: -148.887 Base-Backbone interact. energy: -0.492 local terms energy: -162.464321 where: bonds (distance) C4'-P energy: -32.136 bonds (distance) P-C4' energy: -33.619 flat angles C4'-P-C4' energy: -39.913 flat angles P-C4'-P energy: -15.522 tors. eta vs tors. theta energy: -41.275 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: 7, replica: 6 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -375.121369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.121369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.121369 (E_RNA) where: Base-Base interactions energy: -244.388 where: short stacking energy: -122.975 Base-Backbone interact. energy: -0.677 local terms energy: -130.056056 where: bonds (distance) C4'-P energy: -35.834 bonds (distance) P-C4' energy: -27.904 flat angles C4'-P-C4' energy: -25.786 flat angles P-C4'-P energy: -21.436 tors. eta vs tors. theta energy: -19.096 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: 8, replica: 8 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -310.070564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.070564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.070564 (E_RNA) where: Base-Base interactions energy: -175.329 where: short stacking energy: -106.267 Base-Backbone interact. energy: -0.222 local terms energy: -134.519460 where: bonds (distance) C4'-P energy: -28.953 bonds (distance) P-C4' energy: -34.974 flat angles C4'-P-C4' energy: -27.375 flat angles P-C4'-P energy: -15.638 tors. eta vs tors. theta energy: -27.579 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: 1 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -266.802592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.802592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.802592 (E_RNA) where: Base-Base interactions energy: -143.897 where: short stacking energy: -75.170 Base-Backbone interact. energy: -0.177 local terms energy: -122.728127 where: bonds (distance) C4'-P energy: -28.454 bonds (distance) P-C4' energy: -38.909 flat angles C4'-P-C4' energy: -28.015 flat angles P-C4'-P energy: -14.004 tors. eta vs tors. theta energy: -13.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -175.686213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.686213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.686213 (E_RNA) where: Base-Base interactions energy: -76.421 where: short stacking energy: -49.551 Base-Backbone interact. energy: -0.367 local terms energy: -98.898018 where: bonds (distance) C4'-P energy: -26.840 bonds (distance) P-C4' energy: -35.985 flat angles C4'-P-C4' energy: -10.588 flat angles P-C4'-P energy: -29.288 tors. eta vs tors. theta energy: 3.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -656.664923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.664923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.664923 (E_RNA) where: Base-Base interactions energy: -464.631 where: short stacking energy: -167.052 Base-Backbone interact. energy: -1.973 local terms energy: -190.060656 where: bonds (distance) C4'-P energy: -33.636 bonds (distance) P-C4' energy: -39.172 flat angles C4'-P-C4' energy: -41.929 flat angles P-C4'-P energy: -28.208 tors. eta vs tors. theta energy: -47.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -649.399286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.399286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.399286 (E_RNA) where: Base-Base interactions energy: -446.708 where: short stacking energy: -178.952 Base-Backbone interact. energy: -0.244 local terms energy: -202.447388 where: bonds (distance) C4'-P energy: -39.211 bonds (distance) P-C4' energy: -37.049 flat angles C4'-P-C4' energy: -40.380 flat angles P-C4'-P energy: -28.894 tors. eta vs tors. theta energy: -56.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -584.058938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.058938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.058938 (E_RNA) where: Base-Base interactions energy: -397.039 where: short stacking energy: -169.335 Base-Backbone interact. energy: -0.609 local terms energy: -186.411075 where: bonds (distance) C4'-P energy: -36.599 bonds (distance) P-C4' energy: -37.578 flat angles C4'-P-C4' energy: -36.581 flat angles P-C4'-P energy: -29.294 tors. eta vs tors. theta energy: -46.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -536.224601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.224601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.224601 (E_RNA) where: Base-Base interactions energy: -367.372 where: short stacking energy: -150.560 Base-Backbone interact. energy: -0.402 local terms energy: -168.451110 where: bonds (distance) C4'-P energy: -36.597 bonds (distance) P-C4' energy: -36.007 flat angles C4'-P-C4' energy: -27.386 flat angles P-C4'-P energy: -23.861 tors. eta vs tors. theta energy: -44.600 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: 5, replica: 10 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -557.553971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.553971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.553971 (E_RNA) where: Base-Base interactions energy: -388.801 where: short stacking energy: -158.436 Base-Backbone interact. energy: 1.104 local terms energy: -169.857279 where: bonds (distance) C4'-P energy: -30.949 bonds (distance) P-C4' energy: -34.813 flat angles C4'-P-C4' energy: -36.228 flat angles P-C4'-P energy: -21.271 tors. eta vs tors. theta energy: -46.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -491.264749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.264749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.264749 (E_RNA) where: Base-Base interactions energy: -317.530 where: short stacking energy: -125.233 Base-Backbone interact. energy: -0.996 local terms energy: -172.737943 where: bonds (distance) C4'-P energy: -30.208 bonds (distance) P-C4' energy: -34.851 flat angles C4'-P-C4' energy: -42.474 flat angles P-C4'-P energy: -24.157 tors. eta vs tors. theta energy: -41.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -390.315438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.315438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.315438 (E_RNA) where: Base-Base interactions energy: -251.175 where: short stacking energy: -125.288 Base-Backbone interact. energy: -0.771 local terms energy: -138.369644 where: bonds (distance) C4'-P energy: -30.857 bonds (distance) P-C4' energy: -30.236 flat angles C4'-P-C4' energy: -29.746 flat angles P-C4'-P energy: -22.844 tors. eta vs tors. theta energy: -24.687 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: 8, replica: 8 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -306.103668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.103668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.103668 (E_RNA) where: Base-Base interactions energy: -160.828 where: short stacking energy: -89.472 Base-Backbone interact. energy: 1.534 local terms energy: -146.810428 where: bonds (distance) C4'-P energy: -38.485 bonds (distance) P-C4' energy: -38.216 flat angles C4'-P-C4' energy: -33.158 flat angles P-C4'-P energy: -17.601 tors. eta vs tors. theta energy: -19.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -227.919623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.919623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.919623 (E_RNA) where: Base-Base interactions energy: -101.703 where: short stacking energy: -64.670 Base-Backbone interact. energy: 0.088 local terms energy: -126.304164 where: bonds (distance) C4'-P energy: -32.010 bonds (distance) P-C4' energy: -26.743 flat angles C4'-P-C4' energy: -32.400 flat angles P-C4'-P energy: -30.401 tors. eta vs tors. theta energy: -4.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -182.578010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.578010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.578010 (E_RNA) where: Base-Base interactions energy: -70.955 where: short stacking energy: -52.375 Base-Backbone interact. energy: 0.658 local terms energy: -112.281268 where: bonds (distance) C4'-P energy: -33.256 bonds (distance) P-C4' energy: -33.542 flat angles C4'-P-C4' energy: -26.470 flat angles P-C4'-P energy: -17.944 tors. eta vs tors. theta energy: -1.069 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: 2 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -652.510125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.510125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.510125 (E_RNA) where: Base-Base interactions energy: -466.281 where: short stacking energy: -177.289 Base-Backbone interact. energy: -0.617 local terms energy: -185.611498 where: bonds (distance) C4'-P energy: -34.984 bonds (distance) P-C4' energy: -29.398 flat angles C4'-P-C4' energy: -40.612 flat angles P-C4'-P energy: -32.858 tors. eta vs tors. theta energy: -47.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -641.595216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.595216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.595216 (E_RNA) where: Base-Base interactions energy: -445.056 where: short stacking energy: -164.749 Base-Backbone interact. energy: -0.196 local terms energy: -196.343454 where: bonds (distance) C4'-P energy: -38.946 bonds (distance) P-C4' energy: -38.277 flat angles C4'-P-C4' energy: -42.262 flat angles P-C4'-P energy: -22.885 tors. eta vs tors. theta energy: -53.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -617.097767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.097767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.097767 (E_RNA) where: Base-Base interactions energy: -423.946 where: short stacking energy: -187.057 Base-Backbone interact. energy: -0.147 local terms energy: -193.005410 where: bonds (distance) C4'-P energy: -33.777 bonds (distance) P-C4' energy: -34.234 flat angles C4'-P-C4' energy: -40.863 flat angles P-C4'-P energy: -23.096 tors. eta vs tors. theta energy: -61.035 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: 7 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -563.217426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.217426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.217426 (E_RNA) where: Base-Base interactions energy: -394.866 where: short stacking energy: -147.277 Base-Backbone interact. energy: -1.132 local terms energy: -167.219032 where: bonds (distance) C4'-P energy: -37.491 bonds (distance) P-C4' energy: -34.208 flat angles C4'-P-C4' energy: -32.582 flat angles P-C4'-P energy: -22.116 tors. eta vs tors. theta energy: -40.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -536.654969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.654969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.654969 (E_RNA) where: Base-Base interactions energy: -365.973 where: short stacking energy: -152.211 Base-Backbone interact. energy: -0.486 local terms energy: -170.196136 where: bonds (distance) C4'-P energy: -32.852 bonds (distance) P-C4' energy: -36.866 flat angles C4'-P-C4' energy: -33.386 flat angles P-C4'-P energy: -22.531 tors. eta vs tors. theta energy: -44.561 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: 4 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -503.060850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.060850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.060850 (E_RNA) where: Base-Base interactions energy: -335.956 where: short stacking energy: -137.642 Base-Backbone interact. energy: -2.305 local terms energy: -164.799558 where: bonds (distance) C4'-P energy: -30.440 bonds (distance) P-C4' energy: -34.973 flat angles C4'-P-C4' energy: -38.716 flat angles P-C4'-P energy: -24.556 tors. eta vs tors. theta energy: -36.115 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: 8 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -339.385484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.385484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.385484 (E_RNA) where: Base-Base interactions energy: -205.130 where: short stacking energy: -121.595 Base-Backbone interact. energy: 0.017 local terms energy: -134.271769 where: bonds (distance) C4'-P energy: -33.843 bonds (distance) P-C4' energy: -33.558 flat angles C4'-P-C4' energy: -31.849 flat angles P-C4'-P energy: -14.319 tors. eta vs tors. theta energy: -20.703 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: 8, replica: 6 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -348.848332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.848332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.848332 (E_RNA) where: Base-Base interactions energy: -232.088 where: short stacking energy: -98.754 Base-Backbone interact. energy: -0.554 local terms energy: -116.205780 where: bonds (distance) C4'-P energy: -25.315 bonds (distance) P-C4' energy: -32.761 flat angles C4'-P-C4' energy: -35.676 flat angles P-C4'-P energy: -12.768 tors. eta vs tors. theta energy: -9.686 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: 1 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -244.575503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.575503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.575503 (E_RNA) where: Base-Base interactions energy: -125.156 where: short stacking energy: -65.223 Base-Backbone interact. energy: -0.874 local terms energy: -118.544983 where: bonds (distance) C4'-P energy: -27.271 bonds (distance) P-C4' energy: -38.422 flat angles C4'-P-C4' energy: -33.837 flat angles P-C4'-P energy: -18.476 tors. eta vs tors. theta energy: -0.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -173.228629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.228629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.228629 (E_RNA) where: Base-Base interactions energy: -71.432 where: short stacking energy: -60.566 Base-Backbone interact. energy: 0.752 local terms energy: -102.547909 where: bonds (distance) C4'-P energy: -33.963 bonds (distance) P-C4' energy: -30.960 flat angles C4'-P-C4' energy: -24.533 flat angles P-C4'-P energy: -15.400 tors. eta vs tors. theta energy: 2.308 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: 2 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -651.173758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.173758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.173758 (E_RNA) where: Base-Base interactions energy: -464.386 where: short stacking energy: -175.416 Base-Backbone interact. energy: -0.124 local terms energy: -186.663922 where: bonds (distance) C4'-P energy: -40.253 bonds (distance) P-C4' energy: -35.393 flat angles C4'-P-C4' energy: -40.008 flat angles P-C4'-P energy: -27.991 tors. eta vs tors. theta energy: -43.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -637.610472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.610472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.610472 (E_RNA) where: Base-Base interactions energy: -441.975 where: short stacking energy: -179.977 Base-Backbone interact. energy: -0.143 local terms energy: -195.492627 where: bonds (distance) C4'-P energy: -37.775 bonds (distance) P-C4' energy: -38.525 flat angles C4'-P-C4' energy: -36.831 flat angles P-C4'-P energy: -27.614 tors. eta vs tors. theta energy: -54.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -604.149808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.149808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.149808 (E_RNA) where: Base-Base interactions energy: -409.380 where: short stacking energy: -173.952 Base-Backbone interact. energy: -0.690 local terms energy: -194.079879 where: bonds (distance) C4'-P energy: -39.947 bonds (distance) P-C4' energy: -36.020 flat angles C4'-P-C4' energy: -42.158 flat angles P-C4'-P energy: -27.493 tors. eta vs tors. theta energy: -48.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -587.405283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.405283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.405283 (E_RNA) where: Base-Base interactions energy: -402.793 where: short stacking energy: -164.177 Base-Backbone interact. energy: -2.738 local terms energy: -181.874985 where: bonds (distance) C4'-P energy: -35.563 bonds (distance) P-C4' energy: -32.309 flat angles C4'-P-C4' energy: -40.129 flat angles P-C4'-P energy: -30.209 tors. eta vs tors. theta energy: -43.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -543.328299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.328299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.328299 (E_RNA) where: Base-Base interactions energy: -371.173 where: short stacking energy: -156.949 Base-Backbone interact. energy: -1.015 local terms energy: -171.140119 where: bonds (distance) C4'-P energy: -34.846 bonds (distance) P-C4' energy: -26.997 flat angles C4'-P-C4' energy: -37.401 flat angles P-C4'-P energy: -22.415 tors. eta vs tors. theta energy: -49.481 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: 4 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -500.904424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.904424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.904424 (E_RNA) where: Base-Base interactions energy: -339.282 where: short stacking energy: -140.707 Base-Backbone interact. energy: 2.024 local terms energy: -163.646146 where: bonds (distance) C4'-P energy: -27.398 bonds (distance) P-C4' energy: -41.681 flat angles C4'-P-C4' energy: -32.464 flat angles P-C4'-P energy: -26.544 tors. eta vs tors. theta energy: -35.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -346.004392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.004392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.004392 (E_RNA) where: Base-Base interactions energy: -192.973 where: short stacking energy: -107.828 Base-Backbone interact. energy: -0.896 local terms energy: -152.135490 where: bonds (distance) C4'-P energy: -25.695 bonds (distance) P-C4' energy: -37.208 flat angles C4'-P-C4' energy: -39.660 flat angles P-C4'-P energy: -24.465 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: 8, replica: 6 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -325.867278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.867278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.867278 (E_RNA) where: Base-Base interactions energy: -181.959 where: short stacking energy: -92.759 Base-Backbone interact. energy: -1.007 local terms energy: -142.901210 where: bonds (distance) C4'-P energy: -31.902 bonds (distance) P-C4' energy: -38.649 flat angles C4'-P-C4' energy: -29.097 flat angles P-C4'-P energy: -25.367 tors. eta vs tors. theta energy: -17.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -233.541446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.541446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.541446 (E_RNA) where: Base-Base interactions energy: -117.340 where: short stacking energy: -70.465 Base-Backbone interact. energy: -0.616 local terms energy: -115.585785 where: bonds (distance) C4'-P energy: -30.168 bonds (distance) P-C4' energy: -30.841 flat angles C4'-P-C4' energy: -33.773 flat angles P-C4'-P energy: -24.788 tors. eta vs tors. theta energy: 3.984 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: 9 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -162.233876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.233876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.233876 (E_RNA) where: Base-Base interactions energy: -57.055 where: short stacking energy: -54.466 Base-Backbone interact. energy: -0.268 local terms energy: -104.911204 where: bonds (distance) C4'-P energy: -37.179 bonds (distance) P-C4' energy: -27.340 flat angles C4'-P-C4' energy: -28.041 flat angles P-C4'-P energy: -16.022 tors. eta vs tors. theta energy: 3.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -655.563056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.563056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.563056 (E_RNA) where: Base-Base interactions energy: -464.915 where: short stacking energy: -178.537 Base-Backbone interact. energy: -1.143 local terms energy: -189.504998 where: bonds (distance) C4'-P energy: -37.994 bonds (distance) P-C4' energy: -36.114 flat angles C4'-P-C4' energy: -40.946 flat angles P-C4'-P energy: -29.713 tors. eta vs tors. theta energy: -44.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -632.084576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.084576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.084576 (E_RNA) where: Base-Base interactions energy: -436.688 where: short stacking energy: -175.461 Base-Backbone interact. energy: -0.613 local terms energy: -194.783471 where: bonds (distance) C4'-P energy: -39.260 bonds (distance) P-C4' energy: -40.216 flat angles C4'-P-C4' energy: -35.227 flat angles P-C4'-P energy: -27.317 tors. eta vs tors. theta energy: -52.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -586.916741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.916741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.916741 (E_RNA) where: Base-Base interactions energy: -406.508 where: short stacking energy: -156.760 Base-Backbone interact. energy: 0.151 local terms energy: -180.559724 where: bonds (distance) C4'-P energy: -38.020 bonds (distance) P-C4' energy: -31.113 flat angles C4'-P-C4' energy: -34.087 flat angles P-C4'-P energy: -30.533 tors. eta vs tors. theta energy: -46.808 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: 5 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -593.137819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.137819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.137819 (E_RNA) where: Base-Base interactions energy: -398.694 where: short stacking energy: -163.462 Base-Backbone interact. energy: -0.241 local terms energy: -194.202288 where: bonds (distance) C4'-P energy: -36.102 bonds (distance) P-C4' energy: -39.377 flat angles C4'-P-C4' energy: -38.228 flat angles P-C4'-P energy: -27.023 tors. eta vs tors. theta energy: -53.472 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: 4 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -519.245737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.245737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.245737 (E_RNA) where: Base-Base interactions energy: -366.294 where: short stacking energy: -157.550 Base-Backbone interact. energy: -0.254 local terms energy: -152.697760 where: bonds (distance) C4'-P energy: -30.425 bonds (distance) P-C4' energy: -34.671 flat angles C4'-P-C4' energy: -31.912 flat angles P-C4'-P energy: -11.339 tors. eta vs tors. theta energy: -44.351 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: 7 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -530.130060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.130060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.130060 (E_RNA) where: Base-Base interactions energy: -357.930 where: short stacking energy: -156.512 Base-Backbone interact. energy: -0.686 local terms energy: -171.514390 where: bonds (distance) C4'-P energy: -32.770 bonds (distance) P-C4' energy: -39.575 flat angles C4'-P-C4' energy: -25.528 flat angles P-C4'-P energy: -25.160 tors. eta vs tors. theta energy: -48.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -313.691880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.691880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.691880 (E_RNA) where: Base-Base interactions energy: -178.449 where: short stacking energy: -99.675 Base-Backbone interact. energy: -1.579 local terms energy: -133.663365 where: bonds (distance) C4'-P energy: -31.555 bonds (distance) P-C4' energy: -37.574 flat angles C4'-P-C4' energy: -29.409 flat angles P-C4'-P energy: -18.686 tors. eta vs tors. theta energy: -16.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -319.035919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.035919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.035919 (E_RNA) where: Base-Base interactions energy: -185.685 where: short stacking energy: -100.362 Base-Backbone interact. energy: -1.733 local terms energy: -131.617129 where: bonds (distance) C4'-P energy: -31.620 bonds (distance) P-C4' energy: -37.837 flat angles C4'-P-C4' energy: -25.187 flat angles P-C4'-P energy: -13.271 tors. eta vs tors. theta energy: -23.702 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: 1 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -250.118307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.118307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.118307 (E_RNA) where: Base-Base interactions energy: -117.940 where: short stacking energy: -68.005 Base-Backbone interact. energy: -1.021 local terms energy: -131.156665 where: bonds (distance) C4'-P energy: -40.188 bonds (distance) P-C4' energy: -31.497 flat angles C4'-P-C4' energy: -32.858 flat angles P-C4'-P energy: -14.584 tors. eta vs tors. theta energy: -12.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -215.344918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.344918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.344918 (E_RNA) where: Base-Base interactions energy: -104.808 where: short stacking energy: -68.138 Base-Backbone interact. energy: -0.065 local terms energy: -110.472582 where: bonds (distance) C4'-P energy: -26.460 bonds (distance) P-C4' energy: -32.003 flat angles C4'-P-C4' energy: -28.282 flat angles P-C4'-P energy: -13.755 tors. eta vs tors. theta energy: -9.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -640.615230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.615230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.615230 (E_RNA) where: Base-Base interactions energy: -443.900 where: short stacking energy: -173.269 Base-Backbone interact. energy: -0.709 local terms energy: -196.005730 where: bonds (distance) C4'-P energy: -32.413 bonds (distance) P-C4' energy: -42.081 flat angles C4'-P-C4' energy: -41.639 flat angles P-C4'-P energy: -34.662 tors. eta vs tors. theta energy: -45.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -608.724839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.724839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.724839 (E_RNA) where: Base-Base interactions energy: -426.458 where: short stacking energy: -177.138 Base-Backbone interact. energy: 0.909 local terms energy: -183.175950 where: bonds (distance) C4'-P energy: -33.829 bonds (distance) P-C4' energy: -37.444 flat angles C4'-P-C4' energy: -34.998 flat angles P-C4'-P energy: -24.391 tors. eta vs tors. theta energy: -52.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -621.986063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.986063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.986063 (E_RNA) where: Base-Base interactions energy: -437.638 where: short stacking energy: -179.090 Base-Backbone interact. energy: -0.571 local terms energy: -183.777169 where: bonds (distance) C4'-P energy: -36.618 bonds (distance) P-C4' energy: -33.727 flat angles C4'-P-C4' energy: -33.647 flat angles P-C4'-P energy: -30.447 tors. eta vs tors. theta energy: -49.338 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: 5 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -589.884395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.884395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.884395 (E_RNA) where: Base-Base interactions energy: -408.643 where: short stacking energy: -177.972 Base-Backbone interact. energy: 0.369 local terms energy: -181.610437 where: bonds (distance) C4'-P energy: -32.881 bonds (distance) P-C4' energy: -37.129 flat angles C4'-P-C4' energy: -35.925 flat angles P-C4'-P energy: -20.813 tors. eta vs tors. theta energy: -54.862 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: 4 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -497.031780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.031780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.031780 (E_RNA) where: Base-Base interactions energy: -330.446 where: short stacking energy: -142.387 Base-Backbone interact. energy: -0.952 local terms energy: -165.634266 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -36.860 flat angles C4'-P-C4' energy: -38.888 flat angles P-C4'-P energy: -22.564 tors. eta vs tors. theta energy: -41.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -506.001494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.001494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.001494 (E_RNA) where: Base-Base interactions energy: -335.812 where: short stacking energy: -138.527 Base-Backbone interact. energy: 0.804 local terms energy: -170.993279 where: bonds (distance) C4'-P energy: -28.832 bonds (distance) P-C4' energy: -36.214 flat angles C4'-P-C4' energy: -37.660 flat angles P-C4'-P energy: -26.436 tors. eta vs tors. theta energy: -41.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -300.960175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.960175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.960175 (E_RNA) where: Base-Base interactions energy: -166.219 where: short stacking energy: -84.074 Base-Backbone interact. energy: -0.343 local terms energy: -134.398041 where: bonds (distance) C4'-P energy: -37.783 bonds (distance) P-C4' energy: -40.992 flat angles C4'-P-C4' energy: -28.822 flat angles P-C4'-P energy: -15.365 tors. eta vs tors. theta energy: -11.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -280.020093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.020093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.020093 (E_RNA) where: Base-Base interactions energy: -173.299 where: short stacking energy: -84.275 Base-Backbone interact. energy: 1.328 local terms energy: -108.049015 where: bonds (distance) C4'-P energy: -27.971 bonds (distance) P-C4' energy: -35.142 flat angles C4'-P-C4' energy: -13.433 flat angles P-C4'-P energy: -21.940 tors. eta vs tors. theta energy: -9.564 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: 1 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -256.326564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.326564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.326564 (E_RNA) where: Base-Base interactions energy: -146.449 where: short stacking energy: -81.126 Base-Backbone interact. energy: 2.153 local terms energy: -112.030558 where: bonds (distance) C4'-P energy: -27.235 bonds (distance) P-C4' energy: -32.273 flat angles C4'-P-C4' energy: -27.138 flat angles P-C4'-P energy: -17.617 tors. eta vs tors. theta energy: -7.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -232.265954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.265954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.265954 (E_RNA) where: Base-Base interactions energy: -124.181 where: short stacking energy: -65.518 Base-Backbone interact. energy: 1.377 local terms energy: -109.462476 where: bonds (distance) C4'-P energy: -32.930 bonds (distance) P-C4' energy: -28.878 flat angles C4'-P-C4' energy: -19.505 flat angles P-C4'-P energy: -16.284 tors. eta vs tors. theta energy: -11.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -643.003189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.003189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.003189 (E_RNA) where: Base-Base interactions energy: -447.326 where: short stacking energy: -167.141 Base-Backbone interact. energy: -1.020 local terms energy: -194.656705 where: bonds (distance) C4'-P energy: -34.479 bonds (distance) P-C4' energy: -38.623 flat angles C4'-P-C4' energy: -43.411 flat angles P-C4'-P energy: -31.488 tors. eta vs tors. theta energy: -46.656 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: 206 Temperature: 0.950000 Total energy: -618.592908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.592908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.592908 (E_RNA) where: Base-Base interactions energy: -434.970 where: short stacking energy: -176.423 Base-Backbone interact. energy: -0.032 local terms energy: -183.591223 where: bonds (distance) C4'-P energy: -30.161 bonds (distance) P-C4' energy: -38.254 flat angles C4'-P-C4' energy: -44.556 flat angles P-C4'-P energy: -24.451 tors. eta vs tors. theta energy: -46.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -631.693840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.693840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.693840 (E_RNA) where: Base-Base interactions energy: -441.022 where: short stacking energy: -183.006 Base-Backbone interact. energy: -0.200 local terms energy: -190.472484 where: bonds (distance) C4'-P energy: -37.718 bonds (distance) P-C4' energy: -32.296 flat angles C4'-P-C4' energy: -41.980 flat angles P-C4'-P energy: -25.100 tors. eta vs tors. theta energy: -53.379 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: 5 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -588.333206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.333206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.333206 (E_RNA) where: Base-Base interactions energy: -384.511 where: short stacking energy: -172.857 Base-Backbone interact. energy: -0.720 local terms energy: -203.101760 where: bonds (distance) C4'-P energy: -37.083 bonds (distance) P-C4' energy: -37.639 flat angles C4'-P-C4' energy: -43.965 flat angles P-C4'-P energy: -23.543 tors. eta vs tors. theta energy: -60.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -529.767790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.767790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.767790 (E_RNA) where: Base-Base interactions energy: -356.374 where: short stacking energy: -139.010 Base-Backbone interact. energy: -0.149 local terms energy: -173.245138 where: bonds (distance) C4'-P energy: -28.322 bonds (distance) P-C4' energy: -39.623 flat angles C4'-P-C4' energy: -37.269 flat angles P-C4'-P energy: -24.606 tors. eta vs tors. theta energy: -43.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -473.380093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.380093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.380093 (E_RNA) where: Base-Base interactions energy: -330.451 where: short stacking energy: -141.837 Base-Backbone interact. energy: -2.418 local terms energy: -140.511019 where: bonds (distance) C4'-P energy: -28.873 bonds (distance) P-C4' energy: -33.074 flat angles C4'-P-C4' energy: -32.391 flat angles P-C4'-P energy: -13.714 tors. eta vs tors. theta energy: -32.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -299.115107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.115107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.115107 (E_RNA) where: Base-Base interactions energy: -177.310 where: short stacking energy: -75.736 Base-Backbone interact. energy: -0.640 local terms energy: -121.165588 where: bonds (distance) C4'-P energy: -32.420 bonds (distance) P-C4' energy: -29.395 flat angles C4'-P-C4' energy: -32.882 flat angles P-C4'-P energy: -20.215 tors. eta vs tors. theta energy: -6.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -262.511766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.511766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.511766 (E_RNA) where: Base-Base interactions energy: -134.584 where: short stacking energy: -74.482 Base-Backbone interact. energy: 0.479 local terms energy: -128.406265 where: bonds (distance) C4'-P energy: -31.946 bonds (distance) P-C4' energy: -40.100 flat angles C4'-P-C4' energy: -33.228 flat angles P-C4'-P energy: -15.440 tors. eta vs tors. theta energy: -7.692 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: 9 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -269.303892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.303892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.303892 (E_RNA) where: Base-Base interactions energy: -149.899 where: short stacking energy: -68.629 Base-Backbone interact. energy: -0.850 local terms energy: -118.554977 where: bonds (distance) C4'-P energy: -32.543 bonds (distance) P-C4' energy: -31.301 flat angles C4'-P-C4' energy: -35.287 flat angles P-C4'-P energy: -14.013 tors. eta vs tors. theta energy: -5.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -231.600876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.600876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.600876 (E_RNA) where: Base-Base interactions energy: -123.948 where: short stacking energy: -58.581 Base-Backbone interact. energy: 1.459 local terms energy: -109.112338 where: bonds (distance) C4'-P energy: -30.275 bonds (distance) P-C4' energy: -39.213 flat angles C4'-P-C4' energy: -25.386 flat angles P-C4'-P energy: -8.207 tors. eta vs tors. theta energy: -6.031 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: 1, replica: 2 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -643.189292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.189292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.189292 (E_RNA) where: Base-Base interactions energy: -449.228 where: short stacking energy: -182.378 Base-Backbone interact. energy: 0.210 local terms energy: -194.170565 where: bonds (distance) C4'-P energy: -38.602 bonds (distance) P-C4' energy: -35.569 flat angles C4'-P-C4' energy: -43.485 flat angles P-C4'-P energy: -27.348 tors. eta vs tors. theta energy: -49.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -633.112219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.112219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.112219 (E_RNA) where: Base-Base interactions energy: -444.090 where: short stacking energy: -171.771 Base-Backbone interact. energy: -0.678 local terms energy: -188.344523 where: bonds (distance) C4'-P energy: -36.772 bonds (distance) P-C4' energy: -39.091 flat angles C4'-P-C4' energy: -40.178 flat angles P-C4'-P energy: -24.893 tors. eta vs tors. theta energy: -47.411 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: 10 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -596.676933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.676933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.676933 (E_RNA) where: Base-Base interactions energy: -405.117 where: short stacking energy: -166.638 Base-Backbone interact. energy: -0.604 local terms energy: -190.955339 where: bonds (distance) C4'-P energy: -34.154 bonds (distance) P-C4' energy: -39.030 flat angles C4'-P-C4' energy: -41.972 flat angles P-C4'-P energy: -29.986 tors. eta vs tors. theta energy: -45.812 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: 4, replica: 5 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -588.121717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.121717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.121717 (E_RNA) where: Base-Base interactions energy: -392.360 where: short stacking energy: -159.561 Base-Backbone interact. energy: -0.825 local terms energy: -194.936991 where: bonds (distance) C4'-P energy: -35.341 bonds (distance) P-C4' energy: -40.082 flat angles C4'-P-C4' energy: -40.039 flat angles P-C4'-P energy: -29.139 tors. eta vs tors. theta energy: -50.336 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: 207 Temperature: 1.100000 Total energy: -553.852921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.852921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.852921 (E_RNA) where: Base-Base interactions energy: -388.332 where: short stacking energy: -169.173 Base-Backbone interact. energy: 1.437 local terms energy: -166.957075 where: bonds (distance) C4'-P energy: -25.400 bonds (distance) P-C4' energy: -21.263 flat angles C4'-P-C4' energy: -35.385 flat angles P-C4'-P energy: -31.985 tors. eta vs tors. theta energy: -52.924 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: 4 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -445.872971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.872971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.872971 (E_RNA) where: Base-Base interactions energy: -293.284 where: short stacking energy: -124.529 Base-Backbone interact. energy: -1.664 local terms energy: -150.925211 where: bonds (distance) C4'-P energy: -35.215 bonds (distance) P-C4' energy: -35.458 flat angles C4'-P-C4' energy: -30.954 flat angles P-C4'-P energy: -22.282 tors. eta vs tors. theta energy: -27.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -322.704703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.704703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.704703 (E_RNA) where: Base-Base interactions energy: -194.063 where: short stacking energy: -94.891 Base-Backbone interact. energy: -3.429 local terms energy: -125.212616 where: bonds (distance) C4'-P energy: -17.539 bonds (distance) P-C4' energy: -38.854 flat angles C4'-P-C4' energy: -36.144 flat angles P-C4'-P energy: -17.868 tors. eta vs tors. theta energy: -14.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -295.718675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.718675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.718675 (E_RNA) where: Base-Base interactions energy: -176.383 where: short stacking energy: -88.508 Base-Backbone interact. energy: -0.720 local terms energy: -118.615108 where: bonds (distance) C4'-P energy: -25.801 bonds (distance) P-C4' energy: -31.494 flat angles C4'-P-C4' energy: -28.088 flat angles P-C4'-P energy: -16.063 tors. eta vs tors. theta energy: -17.170 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: 6 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -250.319381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.319381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.319381 (E_RNA) where: Base-Base interactions energy: -134.319 where: short stacking energy: -78.545 Base-Backbone interact. energy: -0.253 local terms energy: -115.747438 where: bonds (distance) C4'-P energy: -37.472 bonds (distance) P-C4' energy: -32.626 flat angles C4'-P-C4' energy: -30.934 flat angles P-C4'-P energy: -12.593 tors. eta vs tors. theta energy: -2.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -215.864979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.864979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.864979 (E_RNA) where: Base-Base interactions energy: -110.858 where: short stacking energy: -47.174 Base-Backbone interact. energy: 0.084 local terms energy: -105.090593 where: bonds (distance) C4'-P energy: -36.138 bonds (distance) P-C4' energy: -33.034 flat angles C4'-P-C4' energy: -20.854 flat angles P-C4'-P energy: -10.207 tors. eta vs tors. theta energy: -4.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -654.623565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.623565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.623565 (E_RNA) where: Base-Base interactions energy: -455.770 where: short stacking energy: -184.875 Base-Backbone interact. energy: -0.556 local terms energy: -198.297670 where: bonds (distance) C4'-P energy: -41.372 bonds (distance) P-C4' energy: -37.832 flat angles C4'-P-C4' energy: -39.612 flat angles P-C4'-P energy: -29.696 tors. eta vs tors. theta energy: -49.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -620.651785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.651785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.651785 (E_RNA) where: Base-Base interactions energy: -439.576 where: short stacking energy: -166.712 Base-Backbone interact. energy: -0.605 local terms energy: -180.470830 where: bonds (distance) C4'-P energy: -36.459 bonds (distance) P-C4' energy: -40.121 flat angles C4'-P-C4' energy: -42.736 flat angles P-C4'-P energy: -17.690 tors. eta vs tors. theta energy: -43.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -595.932564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.932564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.932564 (E_RNA) where: Base-Base interactions energy: -421.699 where: short stacking energy: -167.846 Base-Backbone interact. energy: -0.474 local terms energy: -173.760012 where: bonds (distance) C4'-P energy: -37.886 bonds (distance) P-C4' energy: -36.623 flat angles C4'-P-C4' energy: -35.945 flat angles P-C4'-P energy: -20.125 tors. eta vs tors. theta energy: -43.181 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: 5 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -585.168460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.168460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.168460 (E_RNA) where: Base-Base interactions energy: -398.288 where: short stacking energy: -168.201 Base-Backbone interact. energy: 0.108 local terms energy: -186.988815 where: bonds (distance) C4'-P energy: -28.600 bonds (distance) P-C4' energy: -34.599 flat angles C4'-P-C4' energy: -42.865 flat angles P-C4'-P energy: -28.646 tors. eta vs tors. theta energy: -52.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -557.663851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.663851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.663851 (E_RNA) where: Base-Base interactions energy: -373.158 where: short stacking energy: -148.344 Base-Backbone interact. energy: -0.781 local terms energy: -183.725277 where: bonds (distance) C4'-P energy: -30.765 bonds (distance) P-C4' energy: -37.793 flat angles C4'-P-C4' energy: -40.521 flat angles P-C4'-P energy: -23.921 tors. eta vs tors. theta energy: -50.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -457.297101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.297101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.297101 (E_RNA) where: Base-Base interactions energy: -289.871 where: short stacking energy: -127.175 Base-Backbone interact. energy: -0.847 local terms energy: -166.578646 where: bonds (distance) C4'-P energy: -27.659 bonds (distance) P-C4' energy: -39.321 flat angles C4'-P-C4' energy: -34.560 flat angles P-C4'-P energy: -25.842 tors. eta vs tors. theta energy: -39.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -361.376316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.376316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.376316 (E_RNA) where: Base-Base interactions energy: -214.204 where: short stacking energy: -101.648 Base-Backbone interact. energy: 0.601 local terms energy: -147.773620 where: bonds (distance) C4'-P energy: -28.684 bonds (distance) P-C4' energy: -40.060 flat angles C4'-P-C4' energy: -29.351 flat angles P-C4'-P energy: -24.723 tors. eta vs tors. theta energy: -24.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -307.348305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.348305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.348305 (E_RNA) where: Base-Base interactions energy: -195.748 where: short stacking energy: -89.850 Base-Backbone interact. energy: -0.716 local terms energy: -110.884154 where: bonds (distance) C4'-P energy: -27.545 bonds (distance) P-C4' energy: -32.423 flat angles C4'-P-C4' energy: -26.059 flat angles P-C4'-P energy: -14.121 tors. eta vs tors. theta energy: -10.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -233.478399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.478399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.478399 (E_RNA) where: Base-Base interactions energy: -134.715 where: short stacking energy: -77.964 Base-Backbone interact. energy: 0.063 local terms energy: -98.826186 where: bonds (distance) C4'-P energy: -27.372 bonds (distance) P-C4' energy: -30.508 flat angles C4'-P-C4' energy: -16.341 flat angles P-C4'-P energy: -14.664 tors. eta vs tors. theta energy: -9.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -170.979055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.979055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.979055 (E_RNA) where: Base-Base interactions energy: -60.468 where: short stacking energy: -53.553 Base-Backbone interact. energy: 2.696 local terms energy: -113.207743 where: bonds (distance) C4'-P energy: -32.628 bonds (distance) P-C4' energy: -34.228 flat angles C4'-P-C4' energy: -30.577 flat angles P-C4'-P energy: -16.714 tors. eta vs tors. theta energy: 0.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -644.903460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.903460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.903460 (E_RNA) where: Base-Base interactions energy: -453.994 where: short stacking energy: -182.390 Base-Backbone interact. energy: -1.059 local terms energy: -189.849637 where: bonds (distance) C4'-P energy: -38.222 bonds (distance) P-C4' energy: -31.229 flat angles C4'-P-C4' energy: -38.077 flat angles P-C4'-P energy: -32.060 tors. eta vs tors. theta energy: -50.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -621.614052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.614052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.614052 (E_RNA) where: Base-Base interactions energy: -432.158 where: short stacking energy: -164.347 Base-Backbone interact. energy: 1.149 local terms energy: -190.605473 where: bonds (distance) C4'-P energy: -34.581 bonds (distance) P-C4' energy: -35.871 flat angles C4'-P-C4' energy: -42.580 flat angles P-C4'-P energy: -32.686 tors. eta vs tors. theta energy: -44.888 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: 10 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -581.553840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.553840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.553840 (E_RNA) where: Base-Base interactions energy: -403.764 where: short stacking energy: -175.350 Base-Backbone interact. energy: -1.222 local terms energy: -176.568786 where: bonds (distance) C4'-P energy: -36.339 bonds (distance) P-C4' energy: -37.983 flat angles C4'-P-C4' energy: -33.797 flat angles P-C4'-P energy: -26.750 tors. eta vs tors. theta energy: -41.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -579.070777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.070777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.070777 (E_RNA) where: Base-Base interactions energy: -396.949 where: short stacking energy: -165.109 Base-Backbone interact. energy: -0.026 local terms energy: -182.095849 where: bonds (distance) C4'-P energy: -35.141 bonds (distance) P-C4' energy: -32.184 flat angles C4'-P-C4' energy: -38.829 flat angles P-C4'-P energy: -25.843 tors. eta vs tors. theta energy: -50.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -516.248904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.248904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.248904 (E_RNA) where: Base-Base interactions energy: -338.062 where: short stacking energy: -147.680 Base-Backbone interact. energy: -0.534 local terms energy: -177.653405 where: bonds (distance) C4'-P energy: -29.840 bonds (distance) P-C4' energy: -35.660 flat angles C4'-P-C4' energy: -42.553 flat angles P-C4'-P energy: -23.968 tors. eta vs tors. theta energy: -45.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -475.451926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.451926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.451926 (E_RNA) where: Base-Base interactions energy: -310.973 where: short stacking energy: -138.436 Base-Backbone interact. energy: -0.278 local terms energy: -164.200928 where: bonds (distance) C4'-P energy: -33.735 bonds (distance) P-C4' energy: -35.123 flat angles C4'-P-C4' energy: -39.305 flat angles P-C4'-P energy: -18.540 tors. eta vs tors. theta energy: -37.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -370.423974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.423974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.423974 (E_RNA) where: Base-Base interactions energy: -227.028 where: short stacking energy: -113.396 Base-Backbone interact. energy: -0.260 local terms energy: -143.135901 where: bonds (distance) C4'-P energy: -28.281 bonds (distance) P-C4' energy: -32.549 flat angles C4'-P-C4' energy: -37.980 flat angles P-C4'-P energy: -20.747 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: 8 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -323.067594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.067594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.067594 (E_RNA) where: Base-Base interactions energy: -206.720 where: short stacking energy: -107.457 Base-Backbone interact. energy: 1.304 local terms energy: -117.651898 where: bonds (distance) C4'-P energy: -26.207 bonds (distance) P-C4' energy: -31.580 flat angles C4'-P-C4' energy: -32.037 flat angles P-C4'-P energy: -10.792 tors. eta vs tors. theta energy: -17.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -212.963240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.963240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.963240 (E_RNA) where: Base-Base interactions energy: -104.555 where: short stacking energy: -73.113 Base-Backbone interact. energy: 1.054 local terms energy: -109.461299 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -36.731 flat angles C4'-P-C4' energy: -26.126 flat angles P-C4'-P energy: -22.501 tors. eta vs tors. theta energy: 0.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -173.411346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.411346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.411346 (E_RNA) where: Base-Base interactions energy: -70.203 where: short stacking energy: -53.396 Base-Backbone interact. energy: -0.918 local terms energy: -102.290301 where: bonds (distance) C4'-P energy: -30.927 bonds (distance) P-C4' energy: -33.381 flat angles C4'-P-C4' energy: -24.090 flat angles P-C4'-P energy: -17.150 tors. eta vs tors. theta energy: 3.257 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: 3 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -652.967413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.967413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.967413 (E_RNA) where: Base-Base interactions energy: -450.678 where: short stacking energy: -188.141 Base-Backbone interact. energy: 1.250 local terms energy: -203.539204 where: bonds (distance) C4'-P energy: -39.374 bonds (distance) P-C4' energy: -40.567 flat angles C4'-P-C4' energy: -40.000 flat angles P-C4'-P energy: -28.177 tors. eta vs tors. theta energy: -55.421 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: 2, replica: 2 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -610.658854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.658854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.658854 (E_RNA) where: Base-Base interactions energy: -430.737 where: short stacking energy: -174.746 Base-Backbone interact. energy: -0.373 local terms energy: -179.548857 where: bonds (distance) C4'-P energy: -32.753 bonds (distance) P-C4' energy: -34.558 flat angles C4'-P-C4' energy: -41.217 flat angles P-C4'-P energy: -25.790 tors. eta vs tors. theta energy: -45.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -599.508392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.508392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.508392 (E_RNA) where: Base-Base interactions energy: -406.761 where: short stacking energy: -170.135 Base-Backbone interact. energy: -0.511 local terms energy: -192.236401 where: bonds (distance) C4'-P energy: -34.608 bonds (distance) P-C4' energy: -37.683 flat angles C4'-P-C4' energy: -44.441 flat angles P-C4'-P energy: -28.366 tors. eta vs tors. theta energy: -47.139 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: 10 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -593.382893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.382893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.382893 (E_RNA) where: Base-Base interactions energy: -413.005 where: short stacking energy: -164.789 Base-Backbone interact. energy: -1.042 local terms energy: -179.335915 where: bonds (distance) C4'-P energy: -38.442 bonds (distance) P-C4' energy: -33.222 flat angles C4'-P-C4' energy: -39.071 flat angles P-C4'-P energy: -30.746 tors. eta vs tors. theta energy: -37.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -532.497997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.497997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.497997 (E_RNA) where: Base-Base interactions energy: -358.530 where: short stacking energy: -156.875 Base-Backbone interact. energy: -0.331 local terms energy: -173.636856 where: bonds (distance) C4'-P energy: -28.551 bonds (distance) P-C4' energy: -32.170 flat angles C4'-P-C4' energy: -38.094 flat angles P-C4'-P energy: -25.528 tors. eta vs tors. theta energy: -49.294 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: 6, replica: 4 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -457.000303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.000303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.000303 (E_RNA) where: Base-Base interactions energy: -310.988 where: short stacking energy: -122.456 Base-Backbone interact. energy: -2.642 local terms energy: -143.370781 where: bonds (distance) C4'-P energy: -31.468 bonds (distance) P-C4' energy: -38.454 flat angles C4'-P-C4' energy: -30.228 flat angles P-C4'-P energy: -22.944 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: 7, replica: 9 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -392.160341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.160341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.160341 (E_RNA) where: Base-Base interactions energy: -235.959 where: short stacking energy: -122.628 Base-Backbone interact. energy: -1.007 local terms energy: -155.193554 where: bonds (distance) C4'-P energy: -30.068 bonds (distance) P-C4' energy: -30.940 flat angles C4'-P-C4' energy: -37.331 flat angles P-C4'-P energy: -25.450 tors. eta vs tors. theta energy: -31.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -313.186273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.186273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.186273 (E_RNA) where: Base-Base interactions energy: -181.630 where: short stacking energy: -86.354 Base-Backbone interact. energy: -0.449 local terms energy: -131.107691 where: bonds (distance) C4'-P energy: -34.269 bonds (distance) P-C4' energy: -38.228 flat angles C4'-P-C4' energy: -21.568 flat angles P-C4'-P energy: -24.734 tors. eta vs tors. theta energy: -12.308 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: 9, replica: 6 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -193.714797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.714797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.714797 (E_RNA) where: Base-Base interactions energy: -90.176 where: short stacking energy: -61.814 Base-Backbone interact. energy: 4.208 local terms energy: -107.747094 where: bonds (distance) C4'-P energy: -27.006 bonds (distance) P-C4' energy: -35.616 flat angles C4'-P-C4' energy: -24.722 flat angles P-C4'-P energy: -21.150 tors. eta vs tors. theta energy: 0.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -174.726504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.726504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.726504 (E_RNA) where: Base-Base interactions energy: -71.639 where: short stacking energy: -62.293 Base-Backbone interact. energy: -0.065 local terms energy: -103.022596 where: bonds (distance) C4'-P energy: -33.808 bonds (distance) P-C4' energy: -31.272 flat angles C4'-P-C4' energy: -23.385 flat angles P-C4'-P energy: -14.505 tors. eta vs tors. theta energy: -0.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -644.504513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.504513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.504513 (E_RNA) where: Base-Base interactions energy: -443.387 where: short stacking energy: -186.995 Base-Backbone interact. energy: -1.728 local terms energy: -199.389368 where: bonds (distance) C4'-P energy: -40.260 bonds (distance) P-C4' energy: -33.717 flat angles C4'-P-C4' energy: -39.311 flat angles P-C4'-P energy: -30.786 tors. eta vs tors. theta energy: -55.316 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: 2 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -629.336591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.336591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.336591 (E_RNA) where: Base-Base interactions energy: -432.247 where: short stacking energy: -165.617 Base-Backbone interact. energy: -2.106 local terms energy: -194.983281 where: bonds (distance) C4'-P energy: -39.915 bonds (distance) P-C4' energy: -37.518 flat angles C4'-P-C4' energy: -41.671 flat angles P-C4'-P energy: -27.968 tors. eta vs tors. theta energy: -47.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -590.840670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.840670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.840670 (E_RNA) where: Base-Base interactions energy: -407.855 where: short stacking energy: -175.240 Base-Backbone interact. energy: -0.915 local terms energy: -182.070862 where: bonds (distance) C4'-P energy: -26.932 bonds (distance) P-C4' energy: -36.421 flat angles C4'-P-C4' energy: -40.142 flat angles P-C4'-P energy: -27.960 tors. eta vs tors. theta energy: -50.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -560.794531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.794531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.794531 (E_RNA) where: Base-Base interactions energy: -375.189 where: short stacking energy: -159.287 Base-Backbone interact. energy: -0.750 local terms energy: -184.855107 where: bonds (distance) C4'-P energy: -39.882 bonds (distance) P-C4' energy: -34.344 flat angles C4'-P-C4' energy: -37.469 flat angles P-C4'-P energy: -30.802 tors. eta vs tors. theta energy: -42.358 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: 5, replica: 7 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -572.702630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.702630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.702630 (E_RNA) where: Base-Base interactions energy: -401.743 where: short stacking energy: -179.930 Base-Backbone interact. energy: 1.956 local terms energy: -172.915695 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -35.252 flat angles C4'-P-C4' energy: -39.524 flat angles P-C4'-P energy: -23.698 tors. eta vs tors. theta energy: -47.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -451.221629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.221629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.221629 (E_RNA) where: Base-Base interactions energy: -297.365 where: short stacking energy: -130.839 Base-Backbone interact. energy: -0.220 local terms energy: -153.636739 where: bonds (distance) C4'-P energy: -38.330 bonds (distance) P-C4' energy: -34.761 flat angles C4'-P-C4' energy: -34.175 flat angles P-C4'-P energy: -19.231 tors. eta vs tors. theta energy: -27.140 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: 7, replica: 9 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -380.440531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.440531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.440531 (E_RNA) where: Base-Base interactions energy: -234.834 where: short stacking energy: -121.310 Base-Backbone interact. energy: 0.145 local terms energy: -145.751771 where: bonds (distance) C4'-P energy: -31.570 bonds (distance) P-C4' energy: -32.488 flat angles C4'-P-C4' energy: -35.721 flat angles P-C4'-P energy: -22.190 tors. eta vs tors. theta energy: -23.782 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: 8 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -288.542456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.542456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.542456 (E_RNA) where: Base-Base interactions energy: -152.984 where: short stacking energy: -84.665 Base-Backbone interact. energy: -0.980 local terms energy: -134.577982 where: bonds (distance) C4'-P energy: -33.728 bonds (distance) P-C4' energy: -38.901 flat angles C4'-P-C4' energy: -28.703 flat angles P-C4'-P energy: -20.025 tors. eta vs tors. theta energy: -13.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -205.950935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.950935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.950935 (E_RNA) where: Base-Base interactions energy: -90.279 where: short stacking energy: -64.449 Base-Backbone interact. energy: 1.486 local terms energy: -117.157299 where: bonds (distance) C4'-P energy: -31.881 bonds (distance) P-C4' energy: -31.651 flat angles C4'-P-C4' energy: -32.508 flat angles P-C4'-P energy: -18.692 tors. eta vs tors. theta energy: -2.425 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: 1 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -165.026948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.026948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.026948 (E_RNA) where: Base-Base interactions energy: -60.298 where: short stacking energy: -59.211 Base-Backbone interact. energy: -0.387 local terms energy: -104.342290 where: bonds (distance) C4'-P energy: -25.551 bonds (distance) P-C4' energy: -30.595 flat angles C4'-P-C4' energy: -24.146 flat angles P-C4'-P energy: -16.414 tors. eta vs tors. theta energy: -7.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -635.820190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.820190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.820190 (E_RNA) where: Base-Base interactions energy: -433.142 where: short stacking energy: -166.746 Base-Backbone interact. energy: -0.460 local terms energy: -202.218588 where: bonds (distance) C4'-P energy: -37.558 bonds (distance) P-C4' energy: -39.462 flat angles C4'-P-C4' energy: -42.759 flat angles P-C4'-P energy: -30.717 tors. eta vs tors. theta energy: -51.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -622.312957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.312957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.312957 (E_RNA) where: Base-Base interactions energy: -441.310 where: short stacking energy: -169.418 Base-Backbone interact. energy: 0.165 local terms energy: -181.167949 where: bonds (distance) C4'-P energy: -36.871 bonds (distance) P-C4' energy: -32.055 flat angles C4'-P-C4' energy: -39.397 flat angles P-C4'-P energy: -26.020 tors. eta vs tors. theta energy: -46.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -583.958787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.958787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.958787 (E_RNA) where: Base-Base interactions energy: -410.659 where: short stacking energy: -166.627 Base-Backbone interact. energy: -0.338 local terms energy: -172.961998 where: bonds (distance) C4'-P energy: -35.999 bonds (distance) P-C4' energy: -30.207 flat angles C4'-P-C4' energy: -40.921 flat angles P-C4'-P energy: -24.769 tors. eta vs tors. theta energy: -41.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -585.260375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.260375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.260375 (E_RNA) where: Base-Base interactions energy: -395.862 where: short stacking energy: -177.389 Base-Backbone interact. energy: -0.095 local terms energy: -189.303380 where: bonds (distance) C4'-P energy: -33.310 bonds (distance) P-C4' energy: -33.662 flat angles C4'-P-C4' energy: -42.441 flat angles P-C4'-P energy: -28.883 tors. eta vs tors. theta energy: -51.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -546.659541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.659541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.659541 (E_RNA) where: Base-Base interactions energy: -367.035 where: short stacking energy: -158.828 Base-Backbone interact. energy: 0.386 local terms energy: -180.010594 where: bonds (distance) C4'-P energy: -35.539 bonds (distance) P-C4' energy: -38.464 flat angles C4'-P-C4' energy: -35.349 flat angles P-C4'-P energy: -27.472 tors. eta vs tors. theta energy: -43.186 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: 6, replica: 4 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -462.956678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.956678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.956678 (E_RNA) where: Base-Base interactions energy: -308.969 where: short stacking energy: -130.557 Base-Backbone interact. energy: 2.725 local terms energy: -156.712184 where: bonds (distance) C4'-P energy: -27.522 bonds (distance) P-C4' energy: -33.236 flat angles C4'-P-C4' energy: -39.078 flat angles P-C4'-P energy: -18.192 tors. eta vs tors. theta energy: -38.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -361.999660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.999660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.999660 (E_RNA) where: Base-Base interactions energy: -227.696 where: short stacking energy: -120.984 Base-Backbone interact. energy: 0.226 local terms energy: -134.529917 where: bonds (distance) C4'-P energy: -18.999 bonds (distance) P-C4' energy: -35.858 flat angles C4'-P-C4' energy: -26.031 flat angles P-C4'-P energy: -23.076 tors. eta vs tors. theta energy: -30.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -302.183171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.183171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.183171 (E_RNA) where: Base-Base interactions energy: -165.402 where: short stacking energy: -104.295 Base-Backbone interact. energy: 0.487 local terms energy: -137.268055 where: bonds (distance) C4'-P energy: -33.590 bonds (distance) P-C4' energy: -31.017 flat angles C4'-P-C4' energy: -30.079 flat angles P-C4'-P energy: -22.973 tors. eta vs tors. theta energy: -19.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -209.345456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.345456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.345456 (E_RNA) where: Base-Base interactions energy: -82.127 where: short stacking energy: -56.539 Base-Backbone interact. energy: -1.776 local terms energy: -125.442715 where: bonds (distance) C4'-P energy: -33.617 bonds (distance) P-C4' energy: -36.584 flat angles C4'-P-C4' energy: -33.815 flat angles P-C4'-P energy: -20.613 tors. eta vs tors. theta energy: -0.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -187.153235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.153235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.153235 (E_RNA) where: Base-Base interactions energy: -87.344 where: short stacking energy: -58.274 Base-Backbone interact. energy: 0.802 local terms energy: -100.611531 where: bonds (distance) C4'-P energy: -26.878 bonds (distance) P-C4' energy: -33.045 flat angles C4'-P-C4' energy: -24.758 flat angles P-C4'-P energy: -11.540 tors. eta vs tors. theta energy: -4.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -633.027814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.027814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.027814 (E_RNA) where: Base-Base interactions energy: -432.377 where: short stacking energy: -182.527 Base-Backbone interact. energy: -1.282 local terms energy: -199.369380 where: bonds (distance) C4'-P energy: -41.557 bonds (distance) P-C4' energy: -37.282 flat angles C4'-P-C4' energy: -41.692 flat angles P-C4'-P energy: -30.452 tors. eta vs tors. theta energy: -48.387 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: 10 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -594.768820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.768820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.768820 (E_RNA) where: Base-Base interactions energy: -406.906 where: short stacking energy: -167.615 Base-Backbone interact. energy: -0.209 local terms energy: -187.653112 where: bonds (distance) C4'-P energy: -40.783 bonds (distance) P-C4' energy: -38.054 flat angles C4'-P-C4' energy: -38.248 flat angles P-C4'-P energy: -27.551 tors. eta vs tors. theta energy: -43.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -613.488784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.488784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.488784 (E_RNA) where: Base-Base interactions energy: -425.129 where: short stacking energy: -168.584 Base-Backbone interact. energy: 1.643 local terms energy: -190.003451 where: bonds (distance) C4'-P energy: -41.957 bonds (distance) P-C4' energy: -34.168 flat angles C4'-P-C4' energy: -37.541 flat angles P-C4'-P energy: -31.328 tors. eta vs tors. theta energy: -45.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -566.448274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.448274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.448274 (E_RNA) where: Base-Base interactions energy: -386.084 where: short stacking energy: -155.165 Base-Backbone interact. energy: -0.420 local terms energy: -179.943944 where: bonds (distance) C4'-P energy: -31.205 bonds (distance) P-C4' energy: -41.322 flat angles C4'-P-C4' energy: -39.518 flat angles P-C4'-P energy: -23.073 tors. eta vs tors. theta energy: -44.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -575.369124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.369124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.369124 (E_RNA) where: Base-Base interactions energy: -376.363 where: short stacking energy: -163.199 Base-Backbone interact. energy: -0.827 local terms energy: -198.179177 where: bonds (distance) C4'-P energy: -39.146 bonds (distance) P-C4' energy: -41.185 flat angles C4'-P-C4' energy: -42.990 flat angles P-C4'-P energy: -24.367 tors. eta vs tors. theta energy: -50.492 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: 4 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -434.072675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.072675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.072675 (E_RNA) where: Base-Base interactions energy: -298.152 where: short stacking energy: -108.816 Base-Backbone interact. energy: -2.040 local terms energy: -133.879997 where: bonds (distance) C4'-P energy: -23.118 bonds (distance) P-C4' energy: -32.860 flat angles C4'-P-C4' energy: -36.287 flat angles P-C4'-P energy: -19.834 tors. eta vs tors. theta energy: -21.781 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: 9 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -383.254735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.254735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.254735 (E_RNA) where: Base-Base interactions energy: -236.540 where: short stacking energy: -116.040 Base-Backbone interact. energy: 0.480 local terms energy: -147.195029 where: bonds (distance) C4'-P energy: -30.190 bonds (distance) P-C4' energy: -34.908 flat angles C4'-P-C4' energy: -32.524 flat angles P-C4'-P energy: -25.027 tors. eta vs tors. theta energy: -24.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -325.659066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.659066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.659066 (E_RNA) where: Base-Base interactions energy: -192.079 where: short stacking energy: -89.193 Base-Backbone interact. energy: -0.772 local terms energy: -132.807299 where: bonds (distance) C4'-P energy: -34.086 bonds (distance) P-C4' energy: -25.960 flat angles C4'-P-C4' energy: -38.254 flat angles P-C4'-P energy: -21.723 tors. eta vs tors. theta energy: -12.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -187.153417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.153417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.153417 (E_RNA) where: Base-Base interactions energy: -65.307 where: short stacking energy: -57.859 Base-Backbone interact. energy: -0.649 local terms energy: -121.196548 where: bonds (distance) C4'-P energy: -30.658 bonds (distance) P-C4' energy: -32.923 flat angles C4'-P-C4' energy: -34.917 flat angles P-C4'-P energy: -16.320 tors. eta vs tors. theta energy: -6.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -223.462020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.462020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.462020 (E_RNA) where: Base-Base interactions energy: -109.450 where: short stacking energy: -60.108 Base-Backbone interact. energy: 0.226 local terms energy: -114.237563 where: bonds (distance) C4'-P energy: -28.540 bonds (distance) P-C4' energy: -31.703 flat angles C4'-P-C4' energy: -33.200 flat angles P-C4'-P energy: -18.439 tors. eta vs tors. theta energy: -2.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -645.304136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.304136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.304136 (E_RNA) where: Base-Base interactions energy: -452.256 where: short stacking energy: -186.566 Base-Backbone interact. energy: 0.107 local terms energy: -193.155078 where: bonds (distance) C4'-P energy: -35.779 bonds (distance) P-C4' energy: -41.429 flat angles C4'-P-C4' energy: -42.728 flat angles P-C4'-P energy: -26.090 tors. eta vs tors. theta energy: -47.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -608.987545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.987545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.987545 (E_RNA) where: Base-Base interactions energy: -425.209 where: short stacking energy: -168.497 Base-Backbone interact. energy: 0.410 local terms energy: -184.188586 where: bonds (distance) C4'-P energy: -31.851 bonds (distance) P-C4' energy: -38.057 flat angles C4'-P-C4' energy: -39.488 flat angles P-C4'-P energy: -27.165 tors. eta vs tors. theta energy: -47.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -592.535590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.535590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.535590 (E_RNA) where: Base-Base interactions energy: -411.704 where: short stacking energy: -158.487 Base-Backbone interact. energy: -0.755 local terms energy: -180.076051 where: bonds (distance) C4'-P energy: -31.803 bonds (distance) P-C4' energy: -35.849 flat angles C4'-P-C4' energy: -41.547 flat angles P-C4'-P energy: -31.928 tors. eta vs tors. theta energy: -38.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -579.652171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.652171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.652171 (E_RNA) where: Base-Base interactions energy: -415.774 where: short stacking energy: -169.003 Base-Backbone interact. energy: -0.049 local terms energy: -163.829233 where: bonds (distance) C4'-P energy: -31.627 bonds (distance) P-C4' energy: -30.937 flat angles C4'-P-C4' energy: -38.992 flat angles P-C4'-P energy: -14.102 tors. eta vs tors. theta energy: -48.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -561.504121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.504121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.504121 (E_RNA) where: Base-Base interactions energy: -392.756 where: short stacking energy: -162.410 Base-Backbone interact. energy: -0.219 local terms energy: -168.528626 where: bonds (distance) C4'-P energy: -26.488 bonds (distance) P-C4' energy: -37.930 flat angles C4'-P-C4' energy: -29.815 flat angles P-C4'-P energy: -24.684 tors. eta vs tors. theta energy: -49.612 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: 6, replica: 4 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -461.460709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.460709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.460709 (E_RNA) where: Base-Base interactions energy: -296.416 where: short stacking energy: -131.218 Base-Backbone interact. energy: -0.411 local terms energy: -164.633270 where: bonds (distance) C4'-P energy: -30.736 bonds (distance) P-C4' energy: -32.364 flat angles C4'-P-C4' energy: -41.483 flat angles P-C4'-P energy: -29.008 tors. eta vs tors. theta energy: -31.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -399.004077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.004077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.004077 (E_RNA) where: Base-Base interactions energy: -252.426 where: short stacking energy: -125.535 Base-Backbone interact. energy: -0.268 local terms energy: -146.310347 where: bonds (distance) C4'-P energy: -29.800 bonds (distance) P-C4' energy: -27.859 flat angles C4'-P-C4' energy: -35.064 flat angles P-C4'-P energy: -24.261 tors. eta vs tors. theta energy: -29.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -345.414983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.414983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.414983 (E_RNA) where: Base-Base interactions energy: -195.479 where: short stacking energy: -90.937 Base-Backbone interact. energy: -0.961 local terms energy: -148.975475 where: bonds (distance) C4'-P energy: -39.086 bonds (distance) P-C4' energy: -42.077 flat angles C4'-P-C4' energy: -23.970 flat angles P-C4'-P energy: -25.461 tors. eta vs tors. theta energy: -18.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -190.417561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.417561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.417561 (E_RNA) where: Base-Base interactions energy: -78.435 where: short stacking energy: -75.589 Base-Backbone interact. energy: 0.415 local terms energy: -112.397348 where: bonds (distance) C4'-P energy: -35.043 bonds (distance) P-C4' energy: -26.981 flat angles C4'-P-C4' energy: -31.194 flat angles P-C4'-P energy: -16.453 tors. eta vs tors. theta energy: -2.726 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: 10, replica: 6 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -158.192143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.192143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.192143 (E_RNA) where: Base-Base interactions energy: -56.492 where: short stacking energy: -50.541 Base-Backbone interact. energy: 1.388 local terms energy: -103.087847 where: bonds (distance) C4'-P energy: -31.894 bonds (distance) P-C4' energy: -30.134 flat angles C4'-P-C4' energy: -33.148 flat angles P-C4'-P energy: -9.259 tors. eta vs tors. theta energy: 1.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -644.777703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.777703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.777703 (E_RNA) where: Base-Base interactions energy: -442.780 where: short stacking energy: -180.458 Base-Backbone interact. energy: -1.111 local terms energy: -200.886618 where: bonds (distance) C4'-P energy: -41.592 bonds (distance) P-C4' energy: -39.122 flat angles C4'-P-C4' energy: -45.278 flat angles P-C4'-P energy: -28.785 tors. eta vs tors. theta energy: -46.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -618.025439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.025439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.025439 (E_RNA) where: Base-Base interactions energy: -433.966 where: short stacking energy: -175.164 Base-Backbone interact. energy: -0.406 local terms energy: -183.652983 where: bonds (distance) C4'-P energy: -37.667 bonds (distance) P-C4' energy: -35.242 flat angles C4'-P-C4' energy: -40.796 flat angles P-C4'-P energy: -27.879 tors. eta vs tors. theta energy: -42.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -587.944684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.944684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.944684 (E_RNA) where: Base-Base interactions energy: -414.028 where: short stacking energy: -159.284 Base-Backbone interact. energy: 0.152 local terms energy: -174.068733 where: bonds (distance) C4'-P energy: -35.298 bonds (distance) P-C4' energy: -36.579 flat angles C4'-P-C4' energy: -32.171 flat angles P-C4'-P energy: -26.336 tors. eta vs tors. theta energy: -43.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -565.559521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.559521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.559521 (E_RNA) where: Base-Base interactions energy: -383.933 where: short stacking energy: -153.626 Base-Backbone interact. energy: -0.733 local terms energy: -180.893778 where: bonds (distance) C4'-P energy: -34.990 bonds (distance) P-C4' energy: -36.689 flat angles C4'-P-C4' energy: -36.097 flat angles P-C4'-P energy: -26.399 tors. eta vs tors. theta energy: -46.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -578.845721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.845721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.845721 (E_RNA) where: Base-Base interactions energy: -407.610 where: short stacking energy: -175.527 Base-Backbone interact. energy: 0.149 local terms energy: -171.384933 where: bonds (distance) C4'-P energy: -21.083 bonds (distance) P-C4' energy: -33.135 flat angles C4'-P-C4' energy: -40.194 flat angles P-C4'-P energy: -25.342 tors. eta vs tors. theta energy: -51.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -463.550550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.550550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.550550 (E_RNA) where: Base-Base interactions energy: -306.810 where: short stacking energy: -130.223 Base-Backbone interact. energy: 1.477 local terms energy: -158.217584 where: bonds (distance) C4'-P energy: -27.922 bonds (distance) P-C4' energy: -36.019 flat angles C4'-P-C4' energy: -37.109 flat angles P-C4'-P energy: -22.035 tors. eta vs tors. theta energy: -35.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -423.481116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.481116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.481116 (E_RNA) where: Base-Base interactions energy: -275.969 where: short stacking energy: -134.982 Base-Backbone interact. energy: -0.270 local terms energy: -147.242516 where: bonds (distance) C4'-P energy: -31.240 bonds (distance) P-C4' energy: -30.376 flat angles C4'-P-C4' energy: -34.042 flat angles P-C4'-P energy: -21.661 tors. eta vs tors. theta energy: -29.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -358.660430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.660430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.660430 (E_RNA) where: Base-Base interactions energy: -222.707 where: short stacking energy: -105.337 Base-Backbone interact. energy: -1.080 local terms energy: -134.873737 where: bonds (distance) C4'-P energy: -29.523 bonds (distance) P-C4' energy: -37.523 flat angles C4'-P-C4' energy: -31.240 flat angles P-C4'-P energy: -13.642 tors. eta vs tors. theta energy: -22.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -184.302284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.302284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.302284 (E_RNA) where: Base-Base interactions energy: -78.119 where: short stacking energy: -73.947 Base-Backbone interact. energy: -1.280 local terms energy: -104.902732 where: bonds (distance) C4'-P energy: -30.825 bonds (distance) P-C4' energy: -27.203 flat angles C4'-P-C4' energy: -31.932 flat angles P-C4'-P energy: -4.662 tors. eta vs tors. theta energy: -10.281 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: 6 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -193.180208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.180208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.180208 (E_RNA) where: Base-Base interactions energy: -91.900 where: short stacking energy: -59.387 Base-Backbone interact. energy: 0.350 local terms energy: -101.630414 where: bonds (distance) C4'-P energy: -29.027 bonds (distance) P-C4' energy: -20.437 flat angles C4'-P-C4' energy: -33.280 flat angles P-C4'-P energy: -10.210 tors. eta vs tors. theta energy: -8.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -632.471793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.471793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.471793 (E_RNA) where: Base-Base interactions energy: -454.702 where: short stacking energy: -180.518 Base-Backbone interact. energy: -0.751 local terms energy: -177.018177 where: bonds (distance) C4'-P energy: -33.824 bonds (distance) P-C4' energy: -36.200 flat angles C4'-P-C4' energy: -41.398 flat angles P-C4'-P energy: -24.821 tors. eta vs tors. theta energy: -40.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -622.366825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.366825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.366825 (E_RNA) where: Base-Base interactions energy: -430.653 where: short stacking energy: -170.784 Base-Backbone interact. energy: -1.554 local terms energy: -190.159472 where: bonds (distance) C4'-P energy: -35.625 bonds (distance) P-C4' energy: -33.303 flat angles C4'-P-C4' energy: -40.610 flat angles P-C4'-P energy: -32.368 tors. eta vs tors. theta energy: -48.253 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: 7 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -569.476425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.476425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.476425 (E_RNA) where: Base-Base interactions energy: -388.023 where: short stacking energy: -155.991 Base-Backbone interact. energy: -0.610 local terms energy: -180.843379 where: bonds (distance) C4'-P energy: -33.106 bonds (distance) P-C4' energy: -34.077 flat angles C4'-P-C4' energy: -36.438 flat angles P-C4'-P energy: -26.962 tors. eta vs tors. theta energy: -50.260 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: 10 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -570.542345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.542345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.542345 (E_RNA) where: Base-Base interactions energy: -402.990 where: short stacking energy: -165.919 Base-Backbone interact. energy: -0.902 local terms energy: -166.650287 where: bonds (distance) C4'-P energy: -28.048 bonds (distance) P-C4' energy: -39.697 flat angles C4'-P-C4' energy: -35.817 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -40.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -567.737644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.737644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.737644 (E_RNA) where: Base-Base interactions energy: -388.394 where: short stacking energy: -176.659 Base-Backbone interact. energy: -0.210 local terms energy: -179.133903 where: bonds (distance) C4'-P energy: -37.191 bonds (distance) P-C4' energy: -29.335 flat angles C4'-P-C4' energy: -33.938 flat angles P-C4'-P energy: -23.953 tors. eta vs tors. theta energy: -54.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -459.294203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.294203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.294203 (E_RNA) where: Base-Base interactions energy: -303.571 where: short stacking energy: -138.372 Base-Backbone interact. energy: -0.540 local terms energy: -155.183239 where: bonds (distance) C4'-P energy: -30.366 bonds (distance) P-C4' energy: -27.328 flat angles C4'-P-C4' energy: -36.874 flat angles P-C4'-P energy: -28.475 tors. eta vs tors. theta energy: -32.141 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: 7, replica: 9 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -409.214795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.214795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.214795 (E_RNA) where: Base-Base interactions energy: -246.787 where: short stacking energy: -126.326 Base-Backbone interact. energy: -0.893 local terms energy: -161.535100 where: bonds (distance) C4'-P energy: -30.997 bonds (distance) P-C4' energy: -32.220 flat angles C4'-P-C4' energy: -42.497 flat angles P-C4'-P energy: -21.177 tors. eta vs tors. theta energy: -34.645 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: 8 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -394.625549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.625549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.625549 (E_RNA) where: Base-Base interactions energy: -249.280 where: short stacking energy: -112.602 Base-Backbone interact. energy: -0.680 local terms energy: -144.665042 where: bonds (distance) C4'-P energy: -34.366 bonds (distance) P-C4' energy: -32.607 flat angles C4'-P-C4' energy: -35.517 flat angles P-C4'-P energy: -21.577 tors. eta vs tors. theta energy: -20.598 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: 6 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -210.519737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.519737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.519737 (E_RNA) where: Base-Base interactions energy: -107.574 where: short stacking energy: -70.710 Base-Backbone interact. energy: 2.230 local terms energy: -105.175072 where: bonds (distance) C4'-P energy: -15.675 bonds (distance) P-C4' energy: -39.804 flat angles C4'-P-C4' energy: -30.378 flat angles P-C4'-P energy: -21.634 tors. eta vs tors. theta energy: 2.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -168.567736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.567736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.567736 (E_RNA) where: Base-Base interactions energy: -74.259 where: short stacking energy: -57.482 Base-Backbone interact. energy: 0.996 local terms energy: -95.304486 where: bonds (distance) C4'-P energy: -32.707 bonds (distance) P-C4' energy: -27.188 flat angles C4'-P-C4' energy: -15.586 flat angles P-C4'-P energy: -16.161 tors. eta vs tors. theta energy: -3.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -626.306070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.306070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.306070 (E_RNA) where: Base-Base interactions energy: -439.198 where: short stacking energy: -178.399 Base-Backbone interact. energy: -1.175 local terms energy: -185.933257 where: bonds (distance) C4'-P energy: -33.410 bonds (distance) P-C4' energy: -42.099 flat angles C4'-P-C4' energy: -41.964 flat angles P-C4'-P energy: -24.916 tors. eta vs tors. theta energy: -43.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -618.811966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.811966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.811966 (E_RNA) where: Base-Base interactions energy: -437.105 where: short stacking energy: -164.918 Base-Backbone interact. energy: -1.421 local terms energy: -180.285329 where: bonds (distance) C4'-P energy: -32.203 bonds (distance) P-C4' energy: -36.073 flat angles C4'-P-C4' energy: -39.578 flat angles P-C4'-P energy: -28.113 tors. eta vs tors. theta energy: -44.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -575.518542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.518542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.518542 (E_RNA) where: Base-Base interactions energy: -380.176 where: short stacking energy: -166.105 Base-Backbone interact. energy: -0.210 local terms energy: -195.132432 where: bonds (distance) C4'-P energy: -37.464 bonds (distance) P-C4' energy: -35.813 flat angles C4'-P-C4' energy: -41.346 flat angles P-C4'-P energy: -26.802 tors. eta vs tors. theta energy: -53.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -585.841356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.841356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.841356 (E_RNA) where: Base-Base interactions energy: -400.623 where: short stacking energy: -182.941 Base-Backbone interact. energy: -1.206 local terms energy: -184.011644 where: bonds (distance) C4'-P energy: -35.379 bonds (distance) P-C4' energy: -40.780 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -23.221 tors. eta vs tors. theta energy: -55.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -542.455994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.455994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.455994 (E_RNA) where: Base-Base interactions energy: -372.240 where: short stacking energy: -153.797 Base-Backbone interact. energy: -2.151 local terms energy: -168.064456 where: bonds (distance) C4'-P energy: -38.913 bonds (distance) P-C4' energy: -27.302 flat angles C4'-P-C4' energy: -39.387 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -38.825 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: 6, replica: 4 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -463.809767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.809767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.809767 (E_RNA) where: Base-Base interactions energy: -301.771 where: short stacking energy: -131.001 Base-Backbone interact. energy: 1.214 local terms energy: -163.252910 where: bonds (distance) C4'-P energy: -35.133 bonds (distance) P-C4' energy: -33.092 flat angles C4'-P-C4' energy: -37.005 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -34.488 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: 9 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -413.805575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.805575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.805575 (E_RNA) where: Base-Base interactions energy: -252.158 where: short stacking energy: -113.186 Base-Backbone interact. energy: -0.250 local terms energy: -161.397632 where: bonds (distance) C4'-P energy: -26.494 bonds (distance) P-C4' energy: -39.552 flat angles C4'-P-C4' energy: -35.977 flat angles P-C4'-P energy: -23.597 tors. eta vs tors. theta energy: -35.777 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: 8 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -393.654435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.654435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.654435 (E_RNA) where: Base-Base interactions energy: -256.173 where: short stacking energy: -118.361 Base-Backbone interact. energy: 0.751 local terms energy: -138.232410 where: bonds (distance) C4'-P energy: -36.122 bonds (distance) P-C4' energy: -27.310 flat angles C4'-P-C4' energy: -27.229 flat angles P-C4'-P energy: -14.683 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: 9, replica: 6 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -185.971400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.971400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.971400 (E_RNA) where: Base-Base interactions energy: -73.922 where: short stacking energy: -63.048 Base-Backbone interact. energy: 0.396 local terms energy: -112.445701 where: bonds (distance) C4'-P energy: -34.320 bonds (distance) P-C4' energy: -32.405 flat angles C4'-P-C4' energy: -36.907 flat angles P-C4'-P energy: -5.345 tors. eta vs tors. theta energy: -3.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -175.545305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.545305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.545305 (E_RNA) where: Base-Base interactions energy: -61.518 where: short stacking energy: -56.310 Base-Backbone interact. energy: -0.931 local terms energy: -113.095506 where: bonds (distance) C4'-P energy: -31.755 bonds (distance) P-C4' energy: -37.341 flat angles C4'-P-C4' energy: -26.725 flat angles P-C4'-P energy: -18.271 tors. eta vs tors. theta energy: 0.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -639.148402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.148402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.148402 (E_RNA) where: Base-Base interactions energy: -452.326 where: short stacking energy: -180.048 Base-Backbone interact. energy: -1.652 local terms energy: -185.170690 where: bonds (distance) C4'-P energy: -40.847 bonds (distance) P-C4' energy: -39.628 flat angles C4'-P-C4' energy: -34.975 flat angles P-C4'-P energy: -26.216 tors. eta vs tors. theta energy: -43.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -623.902618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.902618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.902618 (E_RNA) where: Base-Base interactions energy: -435.909 where: short stacking energy: -170.165 Base-Backbone interact. energy: -1.235 local terms energy: -186.758375 where: bonds (distance) C4'-P energy: -35.072 bonds (distance) P-C4' energy: -39.406 flat angles C4'-P-C4' energy: -40.849 flat angles P-C4'-P energy: -25.926 tors. eta vs tors. theta energy: -45.505 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: 3, replica: 5 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -598.529223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.529223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.529223 (E_RNA) where: Base-Base interactions energy: -402.220 where: short stacking energy: -175.203 Base-Backbone interact. energy: -0.643 local terms energy: -195.665718 where: bonds (distance) C4'-P energy: -38.440 bonds (distance) P-C4' energy: -37.203 flat angles C4'-P-C4' energy: -44.741 flat angles P-C4'-P energy: -23.526 tors. eta vs tors. theta energy: -51.757 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: 7 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -581.605457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.605457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.605457 (E_RNA) where: Base-Base interactions energy: -394.556 where: short stacking energy: -166.364 Base-Backbone interact. energy: 0.345 local terms energy: -187.394670 where: bonds (distance) C4'-P energy: -39.995 bonds (distance) P-C4' energy: -36.290 flat angles C4'-P-C4' energy: -39.535 flat angles P-C4'-P energy: -26.604 tors. eta vs tors. theta energy: -44.971 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: 4 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -476.603896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.603896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.603896 (E_RNA) where: Base-Base interactions energy: -320.308 where: short stacking energy: -152.035 Base-Backbone interact. energy: -0.314 local terms energy: -155.981959 where: bonds (distance) C4'-P energy: -29.365 bonds (distance) P-C4' energy: -28.756 flat angles C4'-P-C4' energy: -36.996 flat angles P-C4'-P energy: -17.203 tors. eta vs tors. theta energy: -43.661 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: 6, replica: 10 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -537.929940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.929940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.929940 (E_RNA) where: Base-Base interactions energy: -372.754 where: short stacking energy: -150.868 Base-Backbone interact. energy: -1.402 local terms energy: -163.773998 where: bonds (distance) C4'-P energy: -37.495 bonds (distance) P-C4' energy: -34.671 flat angles C4'-P-C4' energy: -29.229 flat angles P-C4'-P energy: -26.310 tors. eta vs tors. theta energy: -36.069 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: 218 Temperature: 1.200000 Total energy: -390.425577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.425577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.425577 (E_RNA) where: Base-Base interactions energy: -239.098 where: short stacking energy: -109.398 Base-Backbone interact. energy: 0.209 local terms energy: -151.536333 where: bonds (distance) C4'-P energy: -35.251 bonds (distance) P-C4' energy: -32.027 flat angles C4'-P-C4' energy: -37.157 flat angles P-C4'-P energy: -26.785 tors. eta vs tors. theta energy: -20.317 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: 9 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -412.050080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.050080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.050080 (E_RNA) where: Base-Base interactions energy: -265.206 where: short stacking energy: -120.104 Base-Backbone interact. energy: -0.882 local terms energy: -145.961843 where: bonds (distance) C4'-P energy: -34.147 bonds (distance) P-C4' energy: -23.480 flat angles C4'-P-C4' energy: -38.722 flat angles P-C4'-P energy: -24.971 tors. eta vs tors. theta energy: -24.642 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: 1 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -203.768177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.768177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.768177 (E_RNA) where: Base-Base interactions energy: -87.699 where: short stacking energy: -59.001 Base-Backbone interact. energy: -0.708 local terms energy: -115.360374 where: bonds (distance) C4'-P energy: -34.412 bonds (distance) P-C4' energy: -28.025 flat angles C4'-P-C4' energy: -21.307 flat angles P-C4'-P energy: -24.065 tors. eta vs tors. theta energy: -7.552 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: 6 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -162.754292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.754292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.754292 (E_RNA) where: Base-Base interactions energy: -51.624 where: short stacking energy: -42.345 Base-Backbone interact. energy: -0.279 local terms energy: -110.850890 where: bonds (distance) C4'-P energy: -33.062 bonds (distance) P-C4' energy: -38.018 flat angles C4'-P-C4' energy: -26.889 flat angles P-C4'-P energy: -10.087 tors. eta vs tors. theta energy: -2.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -648.129933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.129933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.129933 (E_RNA) where: Base-Base interactions energy: -464.649 where: short stacking energy: -184.860 Base-Backbone interact. energy: -0.392 local terms energy: -183.089075 where: bonds (distance) C4'-P energy: -39.902 bonds (distance) P-C4' energy: -29.809 flat angles C4'-P-C4' energy: -39.963 flat angles P-C4'-P energy: -23.630 tors. eta vs tors. theta energy: -49.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -621.250128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.250128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.250128 (E_RNA) where: Base-Base interactions energy: -434.974 where: short stacking energy: -187.899 Base-Backbone interact. energy: -0.707 local terms energy: -185.568853 where: bonds (distance) C4'-P energy: -31.670 bonds (distance) P-C4' energy: -38.867 flat angles C4'-P-C4' energy: -38.790 flat angles P-C4'-P energy: -28.532 tors. eta vs tors. theta energy: -47.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -601.779373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.779373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.779373 (E_RNA) where: Base-Base interactions energy: -410.698 where: short stacking energy: -177.170 Base-Backbone interact. energy: -0.729 local terms energy: -190.352768 where: bonds (distance) C4'-P energy: -25.447 bonds (distance) P-C4' energy: -36.781 flat angles C4'-P-C4' energy: -39.434 flat angles P-C4'-P energy: -30.710 tors. eta vs tors. theta energy: -57.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -568.830816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.830816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.830816 (E_RNA) where: Base-Base interactions energy: -384.227 where: short stacking energy: -159.885 Base-Backbone interact. energy: -0.707 local terms energy: -183.897391 where: bonds (distance) C4'-P energy: -32.527 bonds (distance) P-C4' energy: -38.797 flat angles C4'-P-C4' energy: -36.515 flat angles P-C4'-P energy: -25.637 tors. eta vs tors. theta energy: -50.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -491.959810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.959810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.959810 (E_RNA) where: Base-Base interactions energy: -331.881 where: short stacking energy: -151.443 Base-Backbone interact. energy: -1.667 local terms energy: -158.411658 where: bonds (distance) C4'-P energy: -35.869 bonds (distance) P-C4' energy: -33.015 flat angles C4'-P-C4' energy: -29.218 flat angles P-C4'-P energy: -16.873 tors. eta vs tors. theta energy: -43.437 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: 6, replica: 10 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -556.539014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.539014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.539014 (E_RNA) where: Base-Base interactions energy: -383.941 where: short stacking energy: -156.060 Base-Backbone interact. energy: -1.209 local terms energy: -171.388933 where: bonds (distance) C4'-P energy: -36.254 bonds (distance) P-C4' energy: -27.411 flat angles C4'-P-C4' energy: -38.940 flat angles P-C4'-P energy: -22.727 tors. eta vs tors. theta energy: -46.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -374.642060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.642060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.642060 (E_RNA) where: Base-Base interactions energy: -231.996 where: short stacking energy: -112.500 Base-Backbone interact. energy: -1.012 local terms energy: -141.634081 where: bonds (distance) C4'-P energy: -33.329 bonds (distance) P-C4' energy: -32.577 flat angles C4'-P-C4' energy: -31.851 flat angles P-C4'-P energy: -20.464 tors. eta vs tors. theta energy: -23.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -388.880204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.880204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.880204 (E_RNA) where: Base-Base interactions energy: -251.118 where: short stacking energy: -121.264 Base-Backbone interact. energy: 0.595 local terms energy: -138.357389 where: bonds (distance) C4'-P energy: -32.678 bonds (distance) P-C4' energy: -24.636 flat angles C4'-P-C4' energy: -27.083 flat angles P-C4'-P energy: -28.333 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: 9, replica: 1 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -220.499862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.499862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.499862 (E_RNA) where: Base-Base interactions energy: -105.031 where: short stacking energy: -77.496 Base-Backbone interact. energy: 0.996 local terms energy: -116.465006 where: bonds (distance) C4'-P energy: -34.674 bonds (distance) P-C4' energy: -29.466 flat angles C4'-P-C4' energy: -22.558 flat angles P-C4'-P energy: -21.856 tors. eta vs tors. theta energy: -7.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -165.019673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.019673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.019673 (E_RNA) where: Base-Base interactions energy: -66.062 where: short stacking energy: -63.522 Base-Backbone interact. energy: 3.004 local terms energy: -101.961157 where: bonds (distance) C4'-P energy: -21.148 bonds (distance) P-C4' energy: -34.211 flat angles C4'-P-C4' energy: -24.112 flat angles P-C4'-P energy: -18.970 tors. eta vs tors. theta energy: -3.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -661.521495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.521495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.521495 (E_RNA) where: Base-Base interactions energy: -466.990 where: short stacking energy: -186.173 Base-Backbone interact. energy: -1.734 local terms energy: -192.797850 where: bonds (distance) C4'-P energy: -38.029 bonds (distance) P-C4' energy: -31.588 flat angles C4'-P-C4' energy: -44.380 flat angles P-C4'-P energy: -29.653 tors. eta vs tors. theta energy: -49.148 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: 3 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -637.611590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.611590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.611590 (E_RNA) where: Base-Base interactions energy: -441.220 where: short stacking energy: -187.832 Base-Backbone interact. energy: -0.294 local terms energy: -196.097928 where: bonds (distance) C4'-P energy: -39.562 bonds (distance) P-C4' energy: -37.055 flat angles C4'-P-C4' energy: -40.559 flat angles P-C4'-P energy: -28.965 tors. eta vs tors. theta energy: -49.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -615.320469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.320469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.320469 (E_RNA) where: Base-Base interactions energy: -419.797 where: short stacking energy: -190.118 Base-Backbone interact. energy: -2.381 local terms energy: -193.142484 where: bonds (distance) C4'-P energy: -40.552 bonds (distance) P-C4' energy: -34.363 flat angles C4'-P-C4' energy: -29.104 flat angles P-C4'-P energy: -33.920 tors. eta vs tors. theta energy: -55.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -566.281280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.281280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.281280 (E_RNA) where: Base-Base interactions energy: -396.273 where: short stacking energy: -160.260 Base-Backbone interact. energy: -0.082 local terms energy: -169.927071 where: bonds (distance) C4'-P energy: -27.831 bonds (distance) P-C4' energy: -31.985 flat angles C4'-P-C4' energy: -35.571 flat angles P-C4'-P energy: -24.339 tors. eta vs tors. theta energy: -50.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -564.387211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.387211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.387211 (E_RNA) where: Base-Base interactions energy: -385.796 where: short stacking energy: -162.212 Base-Backbone interact. energy: -0.191 local terms energy: -178.400087 where: bonds (distance) C4'-P energy: -38.105 bonds (distance) P-C4' energy: -37.087 flat angles C4'-P-C4' energy: -35.624 flat angles P-C4'-P energy: -26.430 tors. eta vs tors. theta energy: -41.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -478.969501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.969501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.969501 (E_RNA) where: Base-Base interactions energy: -320.447 where: short stacking energy: -138.368 Base-Backbone interact. energy: -0.824 local terms energy: -157.698433 where: bonds (distance) C4'-P energy: -24.394 bonds (distance) P-C4' energy: -37.197 flat angles C4'-P-C4' energy: -37.221 flat angles P-C4'-P energy: -17.178 tors. eta vs tors. theta energy: -41.708 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: 7, replica: 9 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -366.918339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.918339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.918339 (E_RNA) where: Base-Base interactions energy: -213.478 where: short stacking energy: -101.632 Base-Backbone interact. energy: -0.472 local terms energy: -152.968246 where: bonds (distance) C4'-P energy: -36.771 bonds (distance) P-C4' energy: -34.085 flat angles C4'-P-C4' energy: -36.431 flat angles P-C4'-P energy: -20.377 tors. eta vs tors. theta energy: -25.304 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: 220 Temperature: 1.250000 Total energy: -386.874514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.874514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.874514 (E_RNA) where: Base-Base interactions energy: -259.161 where: short stacking energy: -116.117 Base-Backbone interact. energy: -0.417 local terms energy: -127.295701 where: bonds (distance) C4'-P energy: -27.865 bonds (distance) P-C4' energy: -35.262 flat angles C4'-P-C4' energy: -27.064 flat angles P-C4'-P energy: -22.152 tors. eta vs tors. theta energy: -14.953 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: 9, replica: 6 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -179.643057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.643057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.643057 (E_RNA) where: Base-Base interactions energy: -68.899 where: short stacking energy: -66.794 Base-Backbone interact. energy: 0.990 local terms energy: -111.734437 where: bonds (distance) C4'-P energy: -31.142 bonds (distance) P-C4' energy: -32.966 flat angles C4'-P-C4' energy: -22.404 flat angles P-C4'-P energy: -15.745 tors. eta vs tors. theta energy: -9.477 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: 10, replica: 1 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -211.226165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.226165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.226165 (E_RNA) where: Base-Base interactions energy: -105.818 where: short stacking energy: -64.758 Base-Backbone interact. energy: -0.762 local terms energy: -104.645667 where: bonds (distance) C4'-P energy: -36.416 bonds (distance) P-C4' energy: -26.266 flat angles C4'-P-C4' energy: -25.715 flat angles P-C4'-P energy: -16.361 tors. eta vs tors. theta energy: 0.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -652.240303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.240303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.240303 (E_RNA) where: Base-Base interactions energy: -454.398 where: short stacking energy: -176.196 Base-Backbone interact. energy: -2.085 local terms energy: -195.758210 where: bonds (distance) C4'-P energy: -39.804 bonds (distance) P-C4' energy: -40.308 flat angles C4'-P-C4' energy: -42.464 flat angles P-C4'-P energy: -26.355 tors. eta vs tors. theta energy: -46.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -644.949599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.949599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.949599 (E_RNA) where: Base-Base interactions energy: -441.010 where: short stacking energy: -187.936 Base-Backbone interact. energy: -1.590 local terms energy: -202.349595 where: bonds (distance) C4'-P energy: -33.911 bonds (distance) P-C4' energy: -35.775 flat angles C4'-P-C4' energy: -42.989 flat angles P-C4'-P energy: -29.673 tors. eta vs tors. theta energy: -60.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -617.140891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.140891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.140891 (E_RNA) where: Base-Base interactions energy: -436.918 where: short stacking energy: -172.415 Base-Backbone interact. energy: -0.442 local terms energy: -179.780527 where: bonds (distance) C4'-P energy: -32.828 bonds (distance) P-C4' energy: -29.293 flat angles C4'-P-C4' energy: -41.003 flat angles P-C4'-P energy: -27.419 tors. eta vs tors. theta energy: -49.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -573.303353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.303353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.303353 (E_RNA) where: Base-Base interactions energy: -392.065 where: short stacking energy: -156.181 Base-Backbone interact. energy: -0.628 local terms energy: -180.610869 where: bonds (distance) C4'-P energy: -36.913 bonds (distance) P-C4' energy: -38.207 flat angles C4'-P-C4' energy: -36.630 flat angles P-C4'-P energy: -26.341 tors. eta vs tors. theta energy: -42.520 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: 7 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -564.743423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.743423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.743423 (E_RNA) where: Base-Base interactions energy: -370.351 where: short stacking energy: -180.681 Base-Backbone interact. energy: -0.690 local terms energy: -193.702377 where: bonds (distance) C4'-P energy: -38.800 bonds (distance) P-C4' energy: -35.311 flat angles C4'-P-C4' energy: -39.215 flat angles P-C4'-P energy: -26.043 tors. eta vs tors. theta energy: -54.333 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: 6, replica: 4 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -481.916039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.916039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.916039 (E_RNA) where: Base-Base interactions energy: -320.694 where: short stacking energy: -154.146 Base-Backbone interact. energy: -0.359 local terms energy: -160.862989 where: bonds (distance) C4'-P energy: -32.975 bonds (distance) P-C4' energy: -29.683 flat angles C4'-P-C4' energy: -32.996 flat angles P-C4'-P energy: -25.520 tors. eta vs tors. theta energy: -39.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -411.368629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.368629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.368629 (E_RNA) where: Base-Base interactions energy: -261.107 where: short stacking energy: -131.478 Base-Backbone interact. energy: -0.119 local terms energy: -150.143006 where: bonds (distance) C4'-P energy: -33.811 bonds (distance) P-C4' energy: -41.512 flat angles C4'-P-C4' energy: -22.380 flat angles P-C4'-P energy: -22.378 tors. eta vs tors. theta energy: -30.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -373.691353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.691353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.691353 (E_RNA) where: Base-Base interactions energy: -233.542 where: short stacking energy: -85.225 Base-Backbone interact. energy: 0.321 local terms energy: -140.470638 where: bonds (distance) C4'-P energy: -38.419 bonds (distance) P-C4' energy: -40.763 flat angles C4'-P-C4' energy: -26.542 flat angles P-C4'-P energy: -19.927 tors. eta vs tors. theta energy: -14.820 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: 6 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -201.463026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.463026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.463026 (E_RNA) where: Base-Base interactions energy: -91.583 where: short stacking energy: -73.325 Base-Backbone interact. energy: -0.640 local terms energy: -109.239368 where: bonds (distance) C4'-P energy: -21.569 bonds (distance) P-C4' energy: -31.537 flat angles C4'-P-C4' energy: -27.326 flat angles P-C4'-P energy: -14.239 tors. eta vs tors. theta energy: -14.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -180.104480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.104480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.104480 (E_RNA) where: Base-Base interactions energy: -81.824 where: short stacking energy: -43.753 Base-Backbone interact. energy: 0.585 local terms energy: -98.865189 where: bonds (distance) C4'-P energy: -25.083 bonds (distance) P-C4' energy: -31.504 flat angles C4'-P-C4' energy: -25.547 flat angles P-C4'-P energy: -17.599 tors. eta vs tors. theta energy: 0.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -653.826305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.826305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.826305 (E_RNA) where: Base-Base interactions energy: -457.409 where: short stacking energy: -178.732 Base-Backbone interact. energy: -0.932 local terms energy: -195.485363 where: bonds (distance) C4'-P energy: -34.531 bonds (distance) P-C4' energy: -41.554 flat angles C4'-P-C4' energy: -39.167 flat angles P-C4'-P energy: -31.892 tors. eta vs tors. theta energy: -48.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -623.285819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.285819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.285819 (E_RNA) where: Base-Base interactions energy: -420.951 where: short stacking energy: -190.201 Base-Backbone interact. energy: -0.465 local terms energy: -201.869789 where: bonds (distance) C4'-P energy: -37.292 bonds (distance) P-C4' energy: -32.992 flat angles C4'-P-C4' energy: -39.732 flat angles P-C4'-P energy: -30.160 tors. eta vs tors. theta energy: -61.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -586.278751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.278751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.278751 (E_RNA) where: Base-Base interactions energy: -405.216 where: short stacking energy: -166.918 Base-Backbone interact. energy: -1.906 local terms energy: -179.156830 where: bonds (distance) C4'-P energy: -27.714 bonds (distance) P-C4' energy: -40.103 flat angles C4'-P-C4' energy: -40.891 flat angles P-C4'-P energy: -24.907 tors. eta vs tors. theta energy: -45.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -590.636511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.636511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.636511 (E_RNA) where: Base-Base interactions energy: -404.874 where: short stacking energy: -155.667 Base-Backbone interact. energy: -3.145 local terms energy: -182.618117 where: bonds (distance) C4'-P energy: -42.765 bonds (distance) P-C4' energy: -35.464 flat angles C4'-P-C4' energy: -38.833 flat angles P-C4'-P energy: -21.548 tors. eta vs tors. theta energy: -44.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -593.292994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.292994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.292994 (E_RNA) where: Base-Base interactions energy: -400.739 where: short stacking energy: -175.429 Base-Backbone interact. energy: -0.030 local terms energy: -192.524139 where: bonds (distance) C4'-P energy: -35.857 bonds (distance) P-C4' energy: -39.623 flat angles C4'-P-C4' energy: -42.898 flat angles P-C4'-P energy: -22.133 tors. eta vs tors. theta energy: -52.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -483.257607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.257607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.257607 (E_RNA) where: Base-Base interactions energy: -320.017 where: short stacking energy: -138.964 Base-Backbone interact. energy: -0.513 local terms energy: -162.728144 where: bonds (distance) C4'-P energy: -37.976 bonds (distance) P-C4' energy: -31.320 flat angles C4'-P-C4' energy: -33.790 flat angles P-C4'-P energy: -20.921 tors. eta vs tors. theta energy: -38.721 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: 9 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -401.643666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.643666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.643666 (E_RNA) where: Base-Base interactions energy: -244.937 where: short stacking energy: -114.401 Base-Backbone interact. energy: 1.814 local terms energy: -158.520897 where: bonds (distance) C4'-P energy: -32.748 bonds (distance) P-C4' energy: -37.911 flat angles C4'-P-C4' energy: -36.530 flat angles P-C4'-P energy: -27.134 tors. eta vs tors. theta energy: -24.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -362.588947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.588947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.588947 (E_RNA) where: Base-Base interactions energy: -228.341 where: short stacking energy: -112.093 Base-Backbone interact. energy: -0.924 local terms energy: -133.324813 where: bonds (distance) C4'-P energy: -41.757 bonds (distance) P-C4' energy: -20.337 flat angles C4'-P-C4' energy: -27.615 flat angles P-C4'-P energy: -19.209 tors. eta vs tors. theta energy: -24.406 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: 1 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -180.446390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.446390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.446390 (E_RNA) where: Base-Base interactions energy: -63.565 where: short stacking energy: -57.207 Base-Backbone interact. energy: 0.853 local terms energy: -117.734247 where: bonds (distance) C4'-P energy: -35.505 bonds (distance) P-C4' energy: -28.834 flat angles C4'-P-C4' energy: -32.384 flat angles P-C4'-P energy: -20.620 tors. eta vs tors. theta energy: -0.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -168.779870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.779870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.779870 (E_RNA) where: Base-Base interactions energy: -60.711 where: short stacking energy: -53.520 Base-Backbone interact. energy: -0.513 local terms energy: -107.555205 where: bonds (distance) C4'-P energy: -29.097 bonds (distance) P-C4' energy: -35.250 flat angles C4'-P-C4' energy: -28.241 flat angles P-C4'-P energy: -20.606 tors. eta vs tors. theta energy: 5.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -648.735633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.735633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.735633 (E_RNA) where: Base-Base interactions energy: -458.034 where: short stacking energy: -172.610 Base-Backbone interact. energy: -0.014 local terms energy: -190.686832 where: bonds (distance) C4'-P energy: -38.033 bonds (distance) P-C4' energy: -36.224 flat angles C4'-P-C4' energy: -44.057 flat angles P-C4'-P energy: -27.545 tors. eta vs tors. theta energy: -44.828 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: 10 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -614.802814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.802814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.802814 (E_RNA) where: Base-Base interactions energy: -426.394 where: short stacking energy: -174.403 Base-Backbone interact. energy: 0.082 local terms energy: -188.491202 where: bonds (distance) C4'-P energy: -38.447 bonds (distance) P-C4' energy: -34.448 flat angles C4'-P-C4' energy: -40.002 flat angles P-C4'-P energy: -29.235 tors. eta vs tors. theta energy: -46.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -608.103666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.103666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.103666 (E_RNA) where: Base-Base interactions energy: -416.608 where: short stacking energy: -165.840 Base-Backbone interact. energy: 1.858 local terms energy: -193.354082 where: bonds (distance) C4'-P energy: -31.586 bonds (distance) P-C4' energy: -39.705 flat angles C4'-P-C4' energy: -40.780 flat angles P-C4'-P energy: -22.797 tors. eta vs tors. theta energy: -58.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -575.060242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.060242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.060242 (E_RNA) where: Base-Base interactions energy: -389.212 where: short stacking energy: -167.137 Base-Backbone interact. energy: -0.080 local terms energy: -185.767874 where: bonds (distance) C4'-P energy: -34.412 bonds (distance) P-C4' energy: -39.078 flat angles C4'-P-C4' energy: -43.068 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -47.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -585.166483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.166483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.166483 (E_RNA) where: Base-Base interactions energy: -402.893 where: short stacking energy: -171.143 Base-Backbone interact. energy: -1.437 local terms energy: -180.836641 where: bonds (distance) C4'-P energy: -32.398 bonds (distance) P-C4' energy: -41.777 flat angles C4'-P-C4' energy: -37.898 flat angles P-C4'-P energy: -23.216 tors. eta vs tors. theta energy: -45.548 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: 4 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -485.622447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.622447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.622447 (E_RNA) where: Base-Base interactions energy: -324.675 where: short stacking energy: -136.831 Base-Backbone interact. energy: -0.162 local terms energy: -160.785320 where: bonds (distance) C4'-P energy: -33.918 bonds (distance) P-C4' energy: -34.437 flat angles C4'-P-C4' energy: -38.355 flat angles P-C4'-P energy: -24.552 tors. eta vs tors. theta energy: -29.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -409.669819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.669819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.669819 (E_RNA) where: Base-Base interactions energy: -275.440 where: short stacking energy: -145.646 Base-Backbone interact. energy: 1.986 local terms energy: -136.216398 where: bonds (distance) C4'-P energy: -22.063 bonds (distance) P-C4' energy: -30.284 flat angles C4'-P-C4' energy: -24.631 flat angles P-C4'-P energy: -25.322 tors. eta vs tors. theta energy: -33.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -351.353906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.353906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.353906 (E_RNA) where: Base-Base interactions energy: -200.743 where: short stacking energy: -99.250 Base-Backbone interact. energy: -0.516 local terms energy: -150.095083 where: bonds (distance) C4'-P energy: -37.952 bonds (distance) P-C4' energy: -32.103 flat angles C4'-P-C4' energy: -34.097 flat angles P-C4'-P energy: -19.034 tors. eta vs tors. theta energy: -26.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -194.235965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.235965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.235965 (E_RNA) where: Base-Base interactions energy: -62.323 where: short stacking energy: -61.695 Base-Backbone interact. energy: -1.245 local terms energy: -130.668341 where: bonds (distance) C4'-P energy: -33.317 bonds (distance) P-C4' energy: -40.048 flat angles C4'-P-C4' energy: -34.349 flat angles P-C4'-P energy: -18.192 tors. eta vs tors. theta energy: -4.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -245.827223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.827223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.827223 (E_RNA) where: Base-Base interactions energy: -148.812 where: short stacking energy: -62.182 Base-Backbone interact. energy: -0.771 local terms energy: -96.244175 where: bonds (distance) C4'-P energy: -25.802 bonds (distance) P-C4' energy: -36.323 flat angles C4'-P-C4' energy: -24.850 flat angles P-C4'-P energy: -12.974 tors. eta vs tors. theta energy: 3.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -653.566959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.566959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.566959 (E_RNA) where: Base-Base interactions energy: -465.402 where: short stacking energy: -179.327 Base-Backbone interact. energy: -0.871 local terms energy: -187.294524 where: bonds (distance) C4'-P energy: -37.601 bonds (distance) P-C4' energy: -33.844 flat angles C4'-P-C4' energy: -43.699 flat angles P-C4'-P energy: -25.602 tors. eta vs tors. theta energy: -46.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -595.509526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.509526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.509526 (E_RNA) where: Base-Base interactions energy: -414.260 where: short stacking energy: -168.687 Base-Backbone interact. energy: -0.882 local terms energy: -180.368022 where: bonds (distance) C4'-P energy: -34.617 bonds (distance) P-C4' energy: -38.450 flat angles C4'-P-C4' energy: -39.031 flat angles P-C4'-P energy: -22.854 tors. eta vs tors. theta energy: -45.416 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: 5 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -613.051669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.051669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.051669 (E_RNA) where: Base-Base interactions energy: -420.997 where: short stacking energy: -181.882 Base-Backbone interact. energy: -0.477 local terms energy: -191.578499 where: bonds (distance) C4'-P energy: -40.767 bonds (distance) P-C4' energy: -27.069 flat angles C4'-P-C4' energy: -46.012 flat angles P-C4'-P energy: -30.562 tors. eta vs tors. theta energy: -47.169 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: 4, replica: 7 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -588.382581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.382581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.382581 (E_RNA) where: Base-Base interactions energy: -399.914 where: short stacking energy: -179.564 Base-Backbone interact. energy: -0.219 local terms energy: -188.249187 where: bonds (distance) C4'-P energy: -30.960 bonds (distance) P-C4' energy: -41.178 flat angles C4'-P-C4' energy: -42.155 flat angles P-C4'-P energy: -21.078 tors. eta vs tors. theta energy: -52.877 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: 3 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -591.435781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.435781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.435781 (E_RNA) where: Base-Base interactions energy: -412.351 where: short stacking energy: -167.563 Base-Backbone interact. energy: -0.579 local terms energy: -178.505547 where: bonds (distance) C4'-P energy: -33.718 bonds (distance) P-C4' energy: -33.073 flat angles C4'-P-C4' energy: -38.073 flat angles P-C4'-P energy: -22.446 tors. eta vs tors. theta energy: -51.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -500.898311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.898311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.898311 (E_RNA) where: Base-Base interactions energy: -345.132 where: short stacking energy: -132.818 Base-Backbone interact. energy: 1.479 local terms energy: -157.244670 where: bonds (distance) C4'-P energy: -35.647 bonds (distance) P-C4' energy: -28.709 flat angles C4'-P-C4' energy: -39.085 flat angles P-C4'-P energy: -18.675 tors. eta vs tors. theta energy: -35.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -427.803451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.803451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.803451 (E_RNA) where: Base-Base interactions energy: -274.613 where: short stacking energy: -132.293 Base-Backbone interact. energy: -0.918 local terms energy: -152.273171 where: bonds (distance) C4'-P energy: -30.573 bonds (distance) P-C4' energy: -36.167 flat angles C4'-P-C4' energy: -28.414 flat angles P-C4'-P energy: -20.120 tors. eta vs tors. theta energy: -36.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -372.217369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.217369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.217369 (E_RNA) where: Base-Base interactions energy: -240.948 where: short stacking energy: -90.144 Base-Backbone interact. energy: 0.261 local terms energy: -131.530321 where: bonds (distance) C4'-P energy: -29.607 bonds (distance) P-C4' energy: -34.995 flat angles C4'-P-C4' energy: -37.539 flat angles P-C4'-P energy: -16.417 tors. eta vs tors. theta energy: -12.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -250.715620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.715620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.715620 (E_RNA) where: Base-Base interactions energy: -132.287 where: short stacking energy: -75.520 Base-Backbone interact. energy: -0.699 local terms energy: -117.728701 where: bonds (distance) C4'-P energy: -32.806 bonds (distance) P-C4' energy: -31.297 flat angles C4'-P-C4' energy: -30.008 flat angles P-C4'-P energy: -18.618 tors. eta vs tors. theta energy: -4.999 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: 1 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -190.115189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.115189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.115189 (E_RNA) where: Base-Base interactions energy: -90.142 where: short stacking energy: -60.647 Base-Backbone interact. energy: 2.356 local terms energy: -102.328459 where: bonds (distance) C4'-P energy: -28.421 bonds (distance) P-C4' energy: -38.677 flat angles C4'-P-C4' energy: -27.354 flat angles P-C4'-P energy: -13.844 tors. eta vs tors. theta energy: 5.968 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: 2 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -666.298553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.298553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.298553 (E_RNA) where: Base-Base interactions energy: -466.019 where: short stacking energy: -174.974 Base-Backbone interact. energy: -1.564 local terms energy: -198.715695 where: bonds (distance) C4'-P energy: -35.450 bonds (distance) P-C4' energy: -40.866 flat angles C4'-P-C4' energy: -43.305 flat angles P-C4'-P energy: -26.475 tors. eta vs tors. theta energy: -52.619 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: 5 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -649.083022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.083022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.083022 (E_RNA) where: Base-Base interactions energy: -456.880 where: short stacking energy: -189.391 Base-Backbone interact. energy: -0.689 local terms energy: -191.513768 where: bonds (distance) C4'-P energy: -34.670 bonds (distance) P-C4' energy: -36.811 flat angles C4'-P-C4' energy: -37.336 flat angles P-C4'-P energy: -26.857 tors. eta vs tors. theta energy: -55.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -589.365552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.365552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.365552 (E_RNA) where: Base-Base interactions energy: -407.449 where: short stacking energy: -166.345 Base-Backbone interact. energy: -1.794 local terms energy: -180.122006 where: bonds (distance) C4'-P energy: -37.095 bonds (distance) P-C4' energy: -34.099 flat angles C4'-P-C4' energy: -40.893 flat angles P-C4'-P energy: -28.436 tors. eta vs tors. theta energy: -39.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -578.960355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.960355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.960355 (E_RNA) where: Base-Base interactions energy: -388.221 where: short stacking energy: -172.776 Base-Backbone interact. energy: -0.377 local terms energy: -190.361576 where: bonds (distance) C4'-P energy: -37.662 bonds (distance) P-C4' energy: -36.513 flat angles C4'-P-C4' energy: -41.520 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -52.572 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: 5, replica: 3 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -583.435314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.435314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.435314 (E_RNA) where: Base-Base interactions energy: -402.530 where: short stacking energy: -168.105 Base-Backbone interact. energy: -1.871 local terms energy: -179.034317 where: bonds (distance) C4'-P energy: -22.998 bonds (distance) P-C4' energy: -41.248 flat angles C4'-P-C4' energy: -39.686 flat angles P-C4'-P energy: -30.229 tors. eta vs tors. theta energy: -44.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -516.800592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.800592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.800592 (E_RNA) where: Base-Base interactions energy: -351.379 where: short stacking energy: -136.118 Base-Backbone interact. energy: -0.952 local terms energy: -164.469905 where: bonds (distance) C4'-P energy: -25.639 bonds (distance) P-C4' energy: -39.417 flat angles C4'-P-C4' energy: -37.047 flat angles P-C4'-P energy: -23.402 tors. eta vs tors. theta energy: -38.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -393.300580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.300580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.300580 (E_RNA) where: Base-Base interactions energy: -247.098 where: short stacking energy: -119.373 Base-Backbone interact. energy: -1.462 local terms energy: -144.740855 where: bonds (distance) C4'-P energy: -33.129 bonds (distance) P-C4' energy: -28.018 flat angles C4'-P-C4' energy: -30.767 flat angles P-C4'-P energy: -15.415 tors. eta vs tors. theta energy: -37.411 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: 6 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -259.885143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.885143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.885143 (E_RNA) where: Base-Base interactions energy: -142.074 where: short stacking energy: -61.518 Base-Backbone interact. energy: -1.495 local terms energy: -116.315448 where: bonds (distance) C4'-P energy: -30.440 bonds (distance) P-C4' energy: -29.966 flat angles C4'-P-C4' energy: -28.550 flat angles P-C4'-P energy: -20.019 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: 9, replica: 8 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -367.724667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.724667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.724667 (E_RNA) where: Base-Base interactions energy: -228.432 where: short stacking energy: -92.806 Base-Backbone interact. energy: -0.229 local terms energy: -139.064351 where: bonds (distance) C4'-P energy: -37.148 bonds (distance) P-C4' energy: -26.657 flat angles C4'-P-C4' energy: -36.937 flat angles P-C4'-P energy: -23.179 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: 1 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -157.322050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.322050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.322050 (E_RNA) where: Base-Base interactions energy: -56.011 where: short stacking energy: -43.556 Base-Backbone interact. energy: -1.668 local terms energy: -99.643532 where: bonds (distance) C4'-P energy: -21.071 bonds (distance) P-C4' energy: -35.578 flat angles C4'-P-C4' energy: -31.210 flat angles P-C4'-P energy: -16.179 tors. eta vs tors. theta energy: 4.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -653.870898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.870898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.870898 (E_RNA) where: Base-Base interactions energy: -457.730 where: short stacking energy: -168.446 Base-Backbone interact. energy: -1.842 local terms energy: -194.298820 where: bonds (distance) C4'-P energy: -39.223 bonds (distance) P-C4' energy: -38.107 flat angles C4'-P-C4' energy: -35.842 flat angles P-C4'-P energy: -30.576 tors. eta vs tors. theta energy: -50.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -635.359462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.359462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.359462 (E_RNA) where: Base-Base interactions energy: -420.609 where: short stacking energy: -188.559 Base-Backbone interact. energy: -2.385 local terms energy: -212.366005 where: bonds (distance) C4'-P energy: -32.985 bonds (distance) P-C4' energy: -42.989 flat angles C4'-P-C4' energy: -42.135 flat angles P-C4'-P energy: -33.417 tors. eta vs tors. theta energy: -60.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -599.670515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.670515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.670515 (E_RNA) where: Base-Base interactions energy: -422.717 where: short stacking energy: -167.711 Base-Backbone interact. energy: 0.457 local terms energy: -177.410788 where: bonds (distance) C4'-P energy: -36.410 bonds (distance) P-C4' energy: -38.854 flat angles C4'-P-C4' energy: -39.437 flat angles P-C4'-P energy: -16.444 tors. eta vs tors. theta energy: -46.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -582.068222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.068222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.068222 (E_RNA) where: Base-Base interactions energy: -400.764 where: short stacking energy: -176.980 Base-Backbone interact. energy: -0.148 local terms energy: -181.156964 where: bonds (distance) C4'-P energy: -35.274 bonds (distance) P-C4' energy: -33.609 flat angles C4'-P-C4' energy: -39.065 flat angles P-C4'-P energy: -23.407 tors. eta vs tors. theta energy: -49.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -586.193992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.193992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.193992 (E_RNA) where: Base-Base interactions energy: -406.948 where: short stacking energy: -174.741 Base-Backbone interact. energy: -0.675 local terms energy: -178.571683 where: bonds (distance) C4'-P energy: -27.482 bonds (distance) P-C4' energy: -36.654 flat angles C4'-P-C4' energy: -40.420 flat angles P-C4'-P energy: -24.157 tors. eta vs tors. theta energy: -49.857 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: 4 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -472.936501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.936501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.936501 (E_RNA) where: Base-Base interactions energy: -329.188 where: short stacking energy: -132.555 Base-Backbone interact. energy: 0.224 local terms energy: -143.972133 where: bonds (distance) C4'-P energy: -23.907 bonds (distance) P-C4' energy: -32.106 flat angles C4'-P-C4' energy: -29.502 flat angles P-C4'-P energy: -25.133 tors. eta vs tors. theta energy: -33.324 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: 7, replica: 9 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -380.006477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.006477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.006477 (E_RNA) where: Base-Base interactions energy: -237.863 where: short stacking energy: -116.731 Base-Backbone interact. energy: -0.915 local terms energy: -141.228056 where: bonds (distance) C4'-P energy: -35.625 bonds (distance) P-C4' energy: -23.313 flat angles C4'-P-C4' energy: -35.722 flat angles P-C4'-P energy: -20.461 tors. eta vs tors. theta energy: -26.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -282.704379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.704379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.704379 (E_RNA) where: Base-Base interactions energy: -173.760 where: short stacking energy: -89.305 Base-Backbone interact. energy: -0.750 local terms energy: -108.193672 where: bonds (distance) C4'-P energy: -28.808 bonds (distance) P-C4' energy: -29.606 flat angles C4'-P-C4' energy: -18.904 flat angles P-C4'-P energy: -14.840 tors. eta vs tors. theta energy: -16.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -356.027329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.027329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.027329 (E_RNA) where: Base-Base interactions energy: -218.608 where: short stacking energy: -100.880 Base-Backbone interact. energy: 0.688 local terms energy: -138.108118 where: bonds (distance) C4'-P energy: -31.001 bonds (distance) P-C4' energy: -33.876 flat angles C4'-P-C4' energy: -36.152 flat angles P-C4'-P energy: -12.222 tors. eta vs tors. theta energy: -24.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -160.418049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.418049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.418049 (E_RNA) where: Base-Base interactions energy: -53.545 where: short stacking energy: -53.545 Base-Backbone interact. energy: -0.342 local terms energy: -106.530824 where: bonds (distance) C4'-P energy: -36.211 bonds (distance) P-C4' energy: -34.952 flat angles C4'-P-C4' energy: -22.659 flat angles P-C4'-P energy: -17.381 tors. eta vs tors. theta energy: 4.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -655.557223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.557223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.557223 (E_RNA) where: Base-Base interactions energy: -452.545 where: short stacking energy: -178.234 Base-Backbone interact. energy: -1.585 local terms energy: -201.427536 where: bonds (distance) C4'-P energy: -38.332 bonds (distance) P-C4' energy: -31.325 flat angles C4'-P-C4' energy: -47.288 flat angles P-C4'-P energy: -30.133 tors. eta vs tors. theta energy: -54.350 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: 2, replica: 10 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -599.389666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.389666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.389666 (E_RNA) where: Base-Base interactions energy: -416.216 where: short stacking energy: -173.172 Base-Backbone interact. energy: 3.056 local terms energy: -186.229964 where: bonds (distance) C4'-P energy: -27.388 bonds (distance) P-C4' energy: -41.980 flat angles C4'-P-C4' energy: -42.382 flat angles P-C4'-P energy: -26.205 tors. eta vs tors. theta energy: -48.275 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: 5 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -605.315855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.315855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.315855 (E_RNA) where: Base-Base interactions energy: -424.021 where: short stacking energy: -175.472 Base-Backbone interact. energy: 0.489 local terms energy: -181.783708 where: bonds (distance) C4'-P energy: -32.148 bonds (distance) P-C4' energy: -33.273 flat angles C4'-P-C4' energy: -42.435 flat angles P-C4'-P energy: -25.688 tors. eta vs tors. theta energy: -48.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -583.230485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.230485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.230485 (E_RNA) where: Base-Base interactions energy: -410.187 where: short stacking energy: -172.306 Base-Backbone interact. energy: -0.563 local terms energy: -172.480883 where: bonds (distance) C4'-P energy: -31.968 bonds (distance) P-C4' energy: -32.439 flat angles C4'-P-C4' energy: -40.523 flat angles P-C4'-P energy: -22.834 tors. eta vs tors. theta energy: -44.718 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: 7 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -555.985756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.985756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.985756 (E_RNA) where: Base-Base interactions energy: -382.535 where: short stacking energy: -174.151 Base-Backbone interact. energy: 0.108 local terms energy: -173.559199 where: bonds (distance) C4'-P energy: -30.161 bonds (distance) P-C4' energy: -34.265 flat angles C4'-P-C4' energy: -34.053 flat angles P-C4'-P energy: -27.037 tors. eta vs tors. theta energy: -48.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -460.351308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.351308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.351308 (E_RNA) where: Base-Base interactions energy: -302.654 where: short stacking energy: -121.841 Base-Backbone interact. energy: -1.142 local terms energy: -156.555252 where: bonds (distance) C4'-P energy: -33.838 bonds (distance) P-C4' energy: -35.429 flat angles C4'-P-C4' energy: -28.044 flat angles P-C4'-P energy: -26.215 tors. eta vs tors. theta energy: -33.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -412.435705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.435705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.435705 (E_RNA) where: Base-Base interactions energy: -247.311 where: short stacking energy: -118.314 Base-Backbone interact. energy: -0.349 local terms energy: -164.775965 where: bonds (distance) C4'-P energy: -38.495 bonds (distance) P-C4' energy: -31.824 flat angles C4'-P-C4' energy: -37.617 flat angles P-C4'-P energy: -24.352 tors. eta vs tors. theta energy: -32.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -341.725880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.725880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.725880 (E_RNA) where: Base-Base interactions energy: -212.958 where: short stacking energy: -107.974 Base-Backbone interact. energy: -0.702 local terms energy: -128.066166 where: bonds (distance) C4'-P energy: -24.946 bonds (distance) P-C4' energy: -33.672 flat angles C4'-P-C4' energy: -34.718 flat angles P-C4'-P energy: -20.134 tors. eta vs tors. theta energy: -14.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -279.451768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.451768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.451768 (E_RNA) where: Base-Base interactions energy: -162.909 where: short stacking energy: -94.201 Base-Backbone interact. energy: -0.700 local terms energy: -115.842870 where: bonds (distance) C4'-P energy: -27.938 bonds (distance) P-C4' energy: -37.169 flat angles C4'-P-C4' energy: -26.314 flat angles P-C4'-P energy: -18.173 tors. eta vs tors. theta energy: -6.250 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: 10, replica: 1 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -171.294589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.294589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.294589 (E_RNA) where: Base-Base interactions energy: -80.706 where: short stacking energy: -41.725 Base-Backbone interact. energy: -0.731 local terms energy: -89.857426 where: bonds (distance) C4'-P energy: -32.838 bonds (distance) P-C4' energy: -34.021 flat angles C4'-P-C4' energy: -19.801 flat angles P-C4'-P energy: -11.967 tors. eta vs tors. theta energy: 8.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -660.167990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.167990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.167990 (E_RNA) where: Base-Base interactions energy: -468.762 where: short stacking energy: -185.742 Base-Backbone interact. energy: 1.393 local terms energy: -192.798913 where: bonds (distance) C4'-P energy: -36.583 bonds (distance) P-C4' energy: -32.488 flat angles C4'-P-C4' energy: -45.037 flat angles P-C4'-P energy: -26.318 tors. eta vs tors. theta energy: -52.374 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: 2, replica: 10 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -605.372402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.372402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.372402 (E_RNA) where: Base-Base interactions energy: -416.020 where: short stacking energy: -170.982 Base-Backbone interact. energy: -0.808 local terms energy: -188.544401 where: bonds (distance) C4'-P energy: -41.981 bonds (distance) P-C4' energy: -34.680 flat angles C4'-P-C4' energy: -44.060 flat angles P-C4'-P energy: -22.188 tors. eta vs tors. theta energy: -45.635 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: 3 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -605.779926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.779926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.779926 (E_RNA) where: Base-Base interactions energy: -409.902 where: short stacking energy: -178.503 Base-Backbone interact. energy: -0.809 local terms energy: -195.068535 where: bonds (distance) C4'-P energy: -37.930 bonds (distance) P-C4' energy: -36.595 flat angles C4'-P-C4' energy: -41.994 flat angles P-C4'-P energy: -30.754 tors. eta vs tors. theta energy: -47.796 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: 228 Temperature: 1.050000 Total energy: -600.802664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.802664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.802664 (E_RNA) where: Base-Base interactions energy: -420.511 where: short stacking energy: -182.291 Base-Backbone interact. energy: -0.743 local terms energy: -179.549615 where: bonds (distance) C4'-P energy: -31.506 bonds (distance) P-C4' energy: -34.775 flat angles C4'-P-C4' energy: -36.628 flat angles P-C4'-P energy: -22.250 tors. eta vs tors. theta energy: -54.391 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: 4 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -476.419331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.419331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.419331 (E_RNA) where: Base-Base interactions energy: -315.276 where: short stacking energy: -134.649 Base-Backbone interact. energy: -0.200 local terms energy: -160.943329 where: bonds (distance) C4'-P energy: -37.927 bonds (distance) P-C4' energy: -37.057 flat angles C4'-P-C4' energy: -33.596 flat angles P-C4'-P energy: -19.070 tors. eta vs tors. theta energy: -33.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -535.788093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.788093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.788093 (E_RNA) where: Base-Base interactions energy: -367.552 where: short stacking energy: -160.320 Base-Backbone interact. energy: -0.013 local terms energy: -168.223217 where: bonds (distance) C4'-P energy: -32.720 bonds (distance) P-C4' energy: -25.122 flat angles C4'-P-C4' energy: -39.041 flat angles P-C4'-P energy: -23.080 tors. eta vs tors. theta energy: -48.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -400.449077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.449077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.449077 (E_RNA) where: Base-Base interactions energy: -238.351 where: short stacking energy: -113.077 Base-Backbone interact. energy: -0.994 local terms energy: -161.103956 where: bonds (distance) C4'-P energy: -26.492 bonds (distance) P-C4' energy: -40.428 flat angles C4'-P-C4' energy: -38.499 flat angles P-C4'-P energy: -21.965 tors. eta vs tors. theta energy: -33.721 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: 228 Temperature: 1.250000 Total energy: -316.642610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.642610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.642610 (E_RNA) where: Base-Base interactions energy: -194.221 where: short stacking energy: -101.534 Base-Backbone interact. energy: -0.086 local terms energy: -122.335469 where: bonds (distance) C4'-P energy: -28.436 bonds (distance) P-C4' energy: -29.368 flat angles C4'-P-C4' energy: -33.073 flat angles P-C4'-P energy: -9.679 tors. eta vs tors. theta energy: -21.780 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: 9, replica: 6 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -336.336616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.336616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.336616 (E_RNA) where: Base-Base interactions energy: -198.178 where: short stacking energy: -88.053 Base-Backbone interact. energy: 4.293 local terms energy: -142.451601 where: bonds (distance) C4'-P energy: -40.088 bonds (distance) P-C4' energy: -36.204 flat angles C4'-P-C4' energy: -30.977 flat angles P-C4'-P energy: -16.988 tors. eta vs tors. theta energy: -18.194 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: 10, replica: 1 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -186.816714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.816714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.816714 (E_RNA) where: Base-Base interactions energy: -78.369 where: short stacking energy: -56.278 Base-Backbone interact. energy: -0.174 local terms energy: -108.274499 where: bonds (distance) C4'-P energy: -28.053 bonds (distance) P-C4' energy: -28.376 flat angles C4'-P-C4' energy: -28.714 flat angles P-C4'-P energy: -18.178 tors. eta vs tors. theta energy: -4.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -645.880042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.880042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.880042 (E_RNA) where: Base-Base interactions energy: -439.446 where: short stacking energy: -170.722 Base-Backbone interact. energy: -1.029 local terms energy: -205.405510 where: bonds (distance) C4'-P energy: -36.414 bonds (distance) P-C4' energy: -44.766 flat angles C4'-P-C4' energy: -41.116 flat angles P-C4'-P energy: -33.734 tors. eta vs tors. theta energy: -49.376 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: 3 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -630.932069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.932069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.932069 (E_RNA) where: Base-Base interactions energy: -443.352 where: short stacking energy: -189.921 Base-Backbone interact. energy: -1.619 local terms energy: -185.961888 where: bonds (distance) C4'-P energy: -35.911 bonds (distance) P-C4' energy: -33.790 flat angles C4'-P-C4' energy: -41.217 flat angles P-C4'-P energy: -26.937 tors. eta vs tors. theta energy: -48.105 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: 10 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -594.559949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.559949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.559949 (E_RNA) where: Base-Base interactions energy: -409.419 where: short stacking energy: -170.913 Base-Backbone interact. energy: -1.724 local terms energy: -183.416976 where: bonds (distance) C4'-P energy: -36.694 bonds (distance) P-C4' energy: -33.236 flat angles C4'-P-C4' energy: -38.515 flat angles P-C4'-P energy: -31.884 tors. eta vs tors. theta energy: -43.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -593.865065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.865065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.865065 (E_RNA) where: Base-Base interactions energy: -410.885 where: short stacking energy: -183.075 Base-Backbone interact. energy: -0.469 local terms energy: -182.510839 where: bonds (distance) C4'-P energy: -30.202 bonds (distance) P-C4' energy: -40.150 flat angles C4'-P-C4' energy: -42.503 flat angles P-C4'-P energy: -15.292 tors. eta vs tors. theta energy: -54.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -486.208629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.208629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.208629 (E_RNA) where: Base-Base interactions energy: -337.108 where: short stacking energy: -148.799 Base-Backbone interact. energy: -1.026 local terms energy: -148.074553 where: bonds (distance) C4'-P energy: -26.480 bonds (distance) P-C4' energy: -31.899 flat angles C4'-P-C4' energy: -30.165 flat angles P-C4'-P energy: -25.036 tors. eta vs tors. theta energy: -34.495 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: 7 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -485.358481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.358481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.358481 (E_RNA) where: Base-Base interactions energy: -324.219 where: short stacking energy: -151.583 Base-Backbone interact. energy: -0.833 local terms energy: -160.306806 where: bonds (distance) C4'-P energy: -32.608 bonds (distance) P-C4' energy: -32.103 flat angles C4'-P-C4' energy: -31.492 flat angles P-C4'-P energy: -23.444 tors. eta vs tors. theta energy: -40.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -383.615776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.615776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.615776 (E_RNA) where: Base-Base interactions energy: -238.948 where: short stacking energy: -107.310 Base-Backbone interact. energy: -1.229 local terms energy: -143.438728 where: bonds (distance) C4'-P energy: -32.863 bonds (distance) P-C4' energy: -36.443 flat angles C4'-P-C4' energy: -37.889 flat angles P-C4'-P energy: -14.040 tors. eta vs tors. theta energy: -22.203 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: 6 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -366.712402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.712402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.712402 (E_RNA) where: Base-Base interactions energy: -235.041 where: short stacking energy: -124.114 Base-Backbone interact. energy: -0.264 local terms energy: -131.406768 where: bonds (distance) C4'-P energy: -27.325 bonds (distance) P-C4' energy: -32.281 flat angles C4'-P-C4' energy: -34.096 flat angles P-C4'-P energy: -17.333 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: 9, replica: 8 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -335.806086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.806086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.806086 (E_RNA) where: Base-Base interactions energy: -198.210 where: short stacking energy: -99.339 Base-Backbone interact. energy: -0.291 local terms energy: -137.304538 where: bonds (distance) C4'-P energy: -32.822 bonds (distance) P-C4' energy: -33.161 flat angles C4'-P-C4' energy: -31.457 flat angles P-C4'-P energy: -13.345 tors. eta vs tors. theta energy: -26.520 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: 1 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -168.718908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.718908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.718908 (E_RNA) where: Base-Base interactions energy: -71.340 where: short stacking energy: -61.090 Base-Backbone interact. energy: -2.985 local terms energy: -94.393935 where: bonds (distance) C4'-P energy: -22.899 bonds (distance) P-C4' energy: -26.685 flat angles C4'-P-C4' energy: -32.199 flat angles P-C4'-P energy: -20.977 tors. eta vs tors. theta energy: 8.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -636.853837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.853837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.853837 (E_RNA) where: Base-Base interactions energy: -441.310 where: short stacking energy: -190.069 Base-Backbone interact. energy: -0.240 local terms energy: -195.303774 where: bonds (distance) C4'-P energy: -33.982 bonds (distance) P-C4' energy: -41.492 flat angles C4'-P-C4' energy: -39.276 flat angles P-C4'-P energy: -28.279 tors. eta vs tors. theta energy: -52.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -641.778443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.778443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.778443 (E_RNA) where: Base-Base interactions energy: -438.872 where: short stacking energy: -167.295 Base-Backbone interact. energy: 2.148 local terms energy: -205.054665 where: bonds (distance) C4'-P energy: -38.586 bonds (distance) P-C4' energy: -37.206 flat angles C4'-P-C4' energy: -43.000 flat angles P-C4'-P energy: -31.706 tors. eta vs tors. theta energy: -54.556 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: 10 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -583.537707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.537707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.537707 (E_RNA) where: Base-Base interactions energy: -398.537 where: short stacking energy: -174.731 Base-Backbone interact. energy: -0.537 local terms energy: -184.464174 where: bonds (distance) C4'-P energy: -31.844 bonds (distance) P-C4' energy: -33.324 flat angles C4'-P-C4' energy: -44.701 flat angles P-C4'-P energy: -27.879 tors. eta vs tors. theta energy: -46.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -612.156031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.156031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.156031 (E_RNA) where: Base-Base interactions energy: -418.993 where: short stacking energy: -183.749 Base-Backbone interact. energy: -0.796 local terms energy: -192.367525 where: bonds (distance) C4'-P energy: -35.846 bonds (distance) P-C4' energy: -34.038 flat angles C4'-P-C4' energy: -39.634 flat angles P-C4'-P energy: -26.552 tors. eta vs tors. theta energy: -56.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -498.340421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.340421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.340421 (E_RNA) where: Base-Base interactions energy: -327.318 where: short stacking energy: -147.309 Base-Backbone interact. energy: -0.885 local terms energy: -170.137617 where: bonds (distance) C4'-P energy: -40.168 bonds (distance) P-C4' energy: -31.528 flat angles C4'-P-C4' energy: -34.231 flat angles P-C4'-P energy: -26.985 tors. eta vs tors. theta energy: -37.226 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: 4 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -474.037388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.037388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.037388 (E_RNA) where: Base-Base interactions energy: -316.840 where: short stacking energy: -138.667 Base-Backbone interact. energy: -1.071 local terms energy: -156.126649 where: bonds (distance) C4'-P energy: -36.982 bonds (distance) P-C4' energy: -27.244 flat angles C4'-P-C4' energy: -34.368 flat angles P-C4'-P energy: -23.565 tors. eta vs tors. theta energy: -33.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -402.432852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.432852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.432852 (E_RNA) where: Base-Base interactions energy: -245.669 where: short stacking energy: -107.577 Base-Backbone interact. energy: -1.288 local terms energy: -155.475051 where: bonds (distance) C4'-P energy: -31.258 bonds (distance) P-C4' energy: -34.223 flat angles C4'-P-C4' energy: -35.620 flat angles P-C4'-P energy: -23.132 tors. eta vs tors. theta energy: -31.242 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: 8, replica: 6 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -360.583669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.583669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.583669 (E_RNA) where: Base-Base interactions energy: -224.150 where: short stacking energy: -94.513 Base-Backbone interact. energy: -1.191 local terms energy: -135.242678 where: bonds (distance) C4'-P energy: -28.713 bonds (distance) P-C4' energy: -34.536 flat angles C4'-P-C4' energy: -35.372 flat angles P-C4'-P energy: -20.973 tors. eta vs tors. theta energy: -15.648 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: 9, replica: 8 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -331.902103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.902103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.902103 (E_RNA) where: Base-Base interactions energy: -189.841 where: short stacking energy: -98.650 Base-Backbone interact. energy: 0.359 local terms energy: -142.419206 where: bonds (distance) C4'-P energy: -33.523 bonds (distance) P-C4' energy: -37.864 flat angles C4'-P-C4' energy: -30.391 flat angles P-C4'-P energy: -15.784 tors. eta vs tors. theta energy: -24.857 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: 1 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -154.846528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.846528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.846528 (E_RNA) where: Base-Base interactions energy: -52.822 where: short stacking energy: -40.088 Base-Backbone interact. energy: 1.417 local terms energy: -103.441467 where: bonds (distance) C4'-P energy: -28.554 bonds (distance) P-C4' energy: -31.916 flat angles C4'-P-C4' energy: -29.244 flat angles P-C4'-P energy: -23.167 tors. eta vs tors. theta energy: 9.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -638.223454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.223454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.223454 (E_RNA) where: Base-Base interactions energy: -453.797 where: short stacking energy: -179.712 Base-Backbone interact. energy: 0.727 local terms energy: -185.153749 where: bonds (distance) C4'-P energy: -33.442 bonds (distance) P-C4' energy: -35.253 flat angles C4'-P-C4' energy: -41.156 flat angles P-C4'-P energy: -29.912 tors. eta vs tors. theta energy: -45.391 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: 2, replica: 10 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -596.085809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.085809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.085809 (E_RNA) where: Base-Base interactions energy: -413.141 where: short stacking energy: -182.510 Base-Backbone interact. energy: 0.057 local terms energy: -183.000933 where: bonds (distance) C4'-P energy: -29.614 bonds (distance) P-C4' energy: -35.617 flat angles C4'-P-C4' energy: -42.720 flat angles P-C4'-P energy: -30.582 tors. eta vs tors. theta energy: -44.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -614.632079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.632079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.632079 (E_RNA) where: Base-Base interactions energy: -422.602 where: short stacking energy: -168.463 Base-Backbone interact. energy: -2.046 local terms energy: -189.983521 where: bonds (distance) C4'-P energy: -35.741 bonds (distance) P-C4' energy: -40.650 flat angles C4'-P-C4' energy: -36.333 flat angles P-C4'-P energy: -26.797 tors. eta vs tors. theta energy: -50.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -592.464766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.464766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.464766 (E_RNA) where: Base-Base interactions energy: -398.879 where: short stacking energy: -170.496 Base-Backbone interact. energy: -0.700 local terms energy: -192.885824 where: bonds (distance) C4'-P energy: -38.332 bonds (distance) P-C4' energy: -41.388 flat angles C4'-P-C4' energy: -37.048 flat angles P-C4'-P energy: -23.997 tors. eta vs tors. theta energy: -52.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -523.659325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.659325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.659325 (E_RNA) where: Base-Base interactions energy: -346.822 where: short stacking energy: -161.051 Base-Backbone interact. energy: -0.386 local terms energy: -176.451019 where: bonds (distance) C4'-P energy: -30.567 bonds (distance) P-C4' energy: -38.964 flat angles C4'-P-C4' energy: -31.979 flat angles P-C4'-P energy: -24.783 tors. eta vs tors. theta energy: -50.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -478.312333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.312333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.312333 (E_RNA) where: Base-Base interactions energy: -325.881 where: short stacking energy: -139.282 Base-Backbone interact. energy: 0.618 local terms energy: -153.049382 where: bonds (distance) C4'-P energy: -31.308 bonds (distance) P-C4' energy: -32.519 flat angles C4'-P-C4' energy: -30.922 flat angles P-C4'-P energy: -22.325 tors. eta vs tors. theta energy: -35.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -359.579738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.579738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.579738 (E_RNA) where: Base-Base interactions energy: -204.541 where: short stacking energy: -115.961 Base-Backbone interact. energy: 2.628 local terms energy: -157.666908 where: bonds (distance) C4'-P energy: -36.782 bonds (distance) P-C4' energy: -31.816 flat angles C4'-P-C4' energy: -35.852 flat angles P-C4'-P energy: -21.507 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: 8, replica: 8 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -362.083231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.083231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.083231 (E_RNA) where: Base-Base interactions energy: -226.061 where: short stacking energy: -114.617 Base-Backbone interact. energy: -0.718 local terms energy: -135.303824 where: bonds (distance) C4'-P energy: -30.645 bonds (distance) P-C4' energy: -28.700 flat angles C4'-P-C4' energy: -30.367 flat angles P-C4'-P energy: -23.072 tors. eta vs tors. theta energy: -22.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -357.188539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.188539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.188539 (E_RNA) where: Base-Base interactions energy: -218.573 where: short stacking energy: -89.377 Base-Backbone interact. energy: -0.448 local terms energy: -138.167696 where: bonds (distance) C4'-P energy: -35.717 bonds (distance) P-C4' energy: -32.705 flat angles C4'-P-C4' energy: -33.158 flat angles P-C4'-P energy: -19.612 tors. eta vs tors. theta energy: -16.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -215.661313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.661313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.661313 (E_RNA) where: Base-Base interactions energy: -113.336 where: short stacking energy: -58.226 Base-Backbone interact. energy: 1.468 local terms energy: -103.793130 where: bonds (distance) C4'-P energy: -35.696 bonds (distance) P-C4' energy: -28.421 flat angles C4'-P-C4' energy: -23.232 flat angles P-C4'-P energy: -16.600 tors. eta vs tors. theta energy: 0.156 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: 3 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -637.071607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.071607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.071607 (E_RNA) where: Base-Base interactions energy: -447.737 where: short stacking energy: -179.169 Base-Backbone interact. energy: -2.164 local terms energy: -187.171005 where: bonds (distance) C4'-P energy: -32.803 bonds (distance) P-C4' energy: -34.036 flat angles C4'-P-C4' energy: -42.860 flat angles P-C4'-P energy: -28.294 tors. eta vs tors. theta energy: -49.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -596.512632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.512632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.512632 (E_RNA) where: Base-Base interactions energy: -411.593 where: short stacking energy: -173.847 Base-Backbone interact. energy: -2.037 local terms energy: -182.882263 where: bonds (distance) C4'-P energy: -32.310 bonds (distance) P-C4' energy: -35.470 flat angles C4'-P-C4' energy: -45.464 flat angles P-C4'-P energy: -25.849 tors. eta vs tors. theta energy: -43.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -620.539615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.539615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.539615 (E_RNA) where: Base-Base interactions energy: -434.389 where: short stacking energy: -171.679 Base-Backbone interact. energy: -0.830 local terms energy: -185.320486 where: bonds (distance) C4'-P energy: -32.298 bonds (distance) P-C4' energy: -34.729 flat angles C4'-P-C4' energy: -43.720 flat angles P-C4'-P energy: -27.959 tors. eta vs tors. theta energy: -46.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -584.731442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.731442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.731442 (E_RNA) where: Base-Base interactions energy: -393.193 where: short stacking energy: -181.988 Base-Backbone interact. energy: -0.144 local terms energy: -191.394427 where: bonds (distance) C4'-P energy: -38.077 bonds (distance) P-C4' energy: -32.688 flat angles C4'-P-C4' energy: -43.377 flat angles P-C4'-P energy: -26.026 tors. eta vs tors. theta energy: -51.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -541.658819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.658819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.658819 (E_RNA) where: Base-Base interactions energy: -364.850 where: short stacking energy: -159.665 Base-Backbone interact. energy: -0.519 local terms energy: -176.289636 where: bonds (distance) C4'-P energy: -36.078 bonds (distance) P-C4' energy: -34.392 flat angles C4'-P-C4' energy: -39.707 flat angles P-C4'-P energy: -18.560 tors. eta vs tors. theta energy: -47.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -473.596248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.596248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.596248 (E_RNA) where: Base-Base interactions energy: -317.988 where: short stacking energy: -132.130 Base-Backbone interact. energy: -0.481 local terms energy: -155.126682 where: bonds (distance) C4'-P energy: -27.062 bonds (distance) P-C4' energy: -42.902 flat angles C4'-P-C4' energy: -31.522 flat angles P-C4'-P energy: -16.096 tors. eta vs tors. theta energy: -37.544 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: 232 Temperature: 1.200000 Total energy: -358.992619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.992619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.992619 (E_RNA) where: Base-Base interactions energy: -215.182 where: short stacking energy: -112.793 Base-Backbone interact. energy: 1.511 local terms energy: -145.321249 where: bonds (distance) C4'-P energy: -35.214 bonds (distance) P-C4' energy: -31.160 flat angles C4'-P-C4' energy: -35.439 flat angles P-C4'-P energy: -19.020 tors. eta vs tors. theta energy: -24.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -332.220989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.220989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.220989 (E_RNA) where: Base-Base interactions energy: -199.054 where: short stacking energy: -94.763 Base-Backbone interact. energy: -0.617 local terms energy: -132.550009 where: bonds (distance) C4'-P energy: -35.087 bonds (distance) P-C4' energy: -28.901 flat angles C4'-P-C4' energy: -29.075 flat angles P-C4'-P energy: -17.647 tors. eta vs tors. theta energy: -21.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -350.351633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.351633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.351633 (E_RNA) where: Base-Base interactions energy: -231.557 where: short stacking energy: -97.355 Base-Backbone interact. energy: 0.020 local terms energy: -118.814999 where: bonds (distance) C4'-P energy: -17.930 bonds (distance) P-C4' energy: -35.205 flat angles C4'-P-C4' energy: -31.865 flat angles P-C4'-P energy: -21.019 tors. eta vs tors. theta energy: -12.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -218.654024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.654024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.654024 (E_RNA) where: Base-Base interactions energy: -124.999 where: short stacking energy: -76.805 Base-Backbone interact. energy: -0.796 local terms energy: -92.858421 where: bonds (distance) C4'-P energy: -24.139 bonds (distance) P-C4' energy: -31.882 flat angles C4'-P-C4' energy: -24.145 flat angles P-C4'-P energy: -12.178 tors. eta vs tors. theta energy: -0.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -642.246825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.246825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.246825 (E_RNA) where: Base-Base interactions energy: -444.424 where: short stacking energy: -181.302 Base-Backbone interact. energy: -0.346 local terms energy: -197.476450 where: bonds (distance) C4'-P energy: -34.136 bonds (distance) P-C4' energy: -40.341 flat angles C4'-P-C4' energy: -37.957 flat angles P-C4'-P energy: -32.385 tors. eta vs tors. theta energy: -52.658 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: 2 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -632.903695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.903695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.903695 (E_RNA) where: Base-Base interactions energy: -446.121 where: short stacking energy: -174.999 Base-Backbone interact. energy: -1.010 local terms energy: -185.772185 where: bonds (distance) C4'-P energy: -38.837 bonds (distance) P-C4' energy: -34.684 flat angles C4'-P-C4' energy: -39.551 flat angles P-C4'-P energy: -22.436 tors. eta vs tors. theta energy: -50.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -622.802894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.802894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.802894 (E_RNA) where: Base-Base interactions energy: -425.474 where: short stacking energy: -190.786 Base-Backbone interact. energy: -1.361 local terms energy: -195.968203 where: bonds (distance) C4'-P energy: -38.630 bonds (distance) P-C4' energy: -37.018 flat angles C4'-P-C4' energy: -42.824 flat angles P-C4'-P energy: -24.857 tors. eta vs tors. theta energy: -52.639 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: 7 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -571.918133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.918133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.918133 (E_RNA) where: Base-Base interactions energy: -391.770 where: short stacking energy: -165.971 Base-Backbone interact. energy: -0.744 local terms energy: -179.404617 where: bonds (distance) C4'-P energy: -32.033 bonds (distance) P-C4' energy: -35.797 flat angles C4'-P-C4' energy: -32.573 flat angles P-C4'-P energy: -27.558 tors. eta vs tors. theta energy: -51.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -502.560325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.560325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.560325 (E_RNA) where: Base-Base interactions energy: -334.985 where: short stacking energy: -146.419 Base-Backbone interact. energy: -0.468 local terms energy: -167.108083 where: bonds (distance) C4'-P energy: -33.852 bonds (distance) P-C4' energy: -37.584 flat angles C4'-P-C4' energy: -33.957 flat angles P-C4'-P energy: -25.114 tors. eta vs tors. theta energy: -36.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -496.273461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.273461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.273461 (E_RNA) where: Base-Base interactions energy: -333.453 where: short stacking energy: -147.923 Base-Backbone interact. energy: 1.258 local terms energy: -164.078652 where: bonds (distance) C4'-P energy: -34.288 bonds (distance) P-C4' energy: -33.827 flat angles C4'-P-C4' energy: -38.050 flat angles P-C4'-P energy: -22.357 tors. eta vs tors. theta energy: -35.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -321.632483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.632483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.632483 (E_RNA) where: Base-Base interactions energy: -180.657 where: short stacking energy: -94.358 Base-Backbone interact. energy: 1.714 local terms energy: -142.688832 where: bonds (distance) C4'-P energy: -35.220 bonds (distance) P-C4' energy: -36.689 flat angles C4'-P-C4' energy: -35.000 flat angles P-C4'-P energy: -22.233 tors. eta vs tors. theta energy: -13.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -371.753981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.753981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.753981 (E_RNA) where: Base-Base interactions energy: -225.212 where: short stacking energy: -112.907 Base-Backbone interact. energy: -0.341 local terms energy: -146.201107 where: bonds (distance) C4'-P energy: -29.825 bonds (distance) P-C4' energy: -41.497 flat angles C4'-P-C4' energy: -30.436 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -22.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -324.432215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.432215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.432215 (E_RNA) where: Base-Base interactions energy: -197.406 where: short stacking energy: -102.851 Base-Backbone interact. energy: -0.130 local terms energy: -126.896764 where: bonds (distance) C4'-P energy: -23.026 bonds (distance) P-C4' energy: -33.977 flat angles C4'-P-C4' energy: -29.210 flat angles P-C4'-P energy: -17.449 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: 10, replica: 1 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -160.428185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.428185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.428185 (E_RNA) where: Base-Base interactions energy: -62.826 where: short stacking energy: -46.629 Base-Backbone interact. energy: -0.742 local terms energy: -96.860212 where: bonds (distance) C4'-P energy: -27.781 bonds (distance) P-C4' energy: -37.054 flat angles C4'-P-C4' energy: -27.462 flat angles P-C4'-P energy: -8.004 tors. eta vs tors. theta energy: 3.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -631.695207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.695207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.695207 (E_RNA) where: Base-Base interactions energy: -426.253 where: short stacking energy: -169.305 Base-Backbone interact. energy: -2.282 local terms energy: -203.160057 where: bonds (distance) C4'-P energy: -40.007 bonds (distance) P-C4' energy: -44.409 flat angles C4'-P-C4' energy: -42.717 flat angles P-C4'-P energy: -27.562 tors. eta vs tors. theta energy: -48.465 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: 3 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -639.836014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.836014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.836014 (E_RNA) where: Base-Base interactions energy: -440.397 where: short stacking energy: -185.887 Base-Backbone interact. energy: -1.171 local terms energy: -198.267842 where: bonds (distance) C4'-P energy: -40.073 bonds (distance) P-C4' energy: -41.176 flat angles C4'-P-C4' energy: -37.726 flat angles P-C4'-P energy: -26.704 tors. eta vs tors. theta energy: -52.588 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: 10 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -585.055462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.055462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.055462 (E_RNA) where: Base-Base interactions energy: -408.750 where: short stacking energy: -173.530 Base-Backbone interact. energy: -1.111 local terms energy: -175.194492 where: bonds (distance) C4'-P energy: -34.769 bonds (distance) P-C4' energy: -37.761 flat angles C4'-P-C4' energy: -35.299 flat angles P-C4'-P energy: -18.578 tors. eta vs tors. theta energy: -48.788 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: 4, replica: 7 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -564.362611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.362611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.362611 (E_RNA) where: Base-Base interactions energy: -385.188 where: short stacking energy: -166.803 Base-Backbone interact. energy: 2.786 local terms energy: -181.960283 where: bonds (distance) C4'-P energy: -41.902 bonds (distance) P-C4' energy: -32.734 flat angles C4'-P-C4' energy: -37.227 flat angles P-C4'-P energy: -23.821 tors. eta vs tors. theta energy: -46.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -515.589176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.589176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.589176 (E_RNA) where: Base-Base interactions energy: -352.940 where: short stacking energy: -154.547 Base-Backbone interact. energy: 0.206 local terms energy: -162.854437 where: bonds (distance) C4'-P energy: -29.224 bonds (distance) P-C4' energy: -28.799 flat angles C4'-P-C4' energy: -38.809 flat angles P-C4'-P energy: -25.833 tors. eta vs tors. theta energy: -40.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -486.888134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.888134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.888134 (E_RNA) where: Base-Base interactions energy: -325.052 where: short stacking energy: -129.646 Base-Backbone interact. energy: -1.159 local terms energy: -160.676684 where: bonds (distance) C4'-P energy: -40.479 bonds (distance) P-C4' energy: -36.356 flat angles C4'-P-C4' energy: -37.407 flat angles P-C4'-P energy: -17.454 tors. eta vs tors. theta energy: -28.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -382.390992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.390992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.390992 (E_RNA) where: Base-Base interactions energy: -247.147 where: short stacking energy: -114.142 Base-Backbone interact. energy: 0.922 local terms energy: -136.165865 where: bonds (distance) C4'-P energy: -26.228 bonds (distance) P-C4' energy: -31.504 flat angles C4'-P-C4' energy: -31.118 flat angles P-C4'-P energy: -20.440 tors. eta vs tors. theta energy: -26.876 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: 8 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -329.472563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.472563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.472563 (E_RNA) where: Base-Base interactions energy: -193.169 where: short stacking energy: -101.217 Base-Backbone interact. energy: -0.866 local terms energy: -135.437307 where: bonds (distance) C4'-P energy: -32.639 bonds (distance) P-C4' energy: -31.351 flat angles C4'-P-C4' energy: -33.804 flat angles P-C4'-P energy: -19.006 tors. eta vs tors. theta energy: -18.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -358.204510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.204510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.204510 (E_RNA) where: Base-Base interactions energy: -239.213 where: short stacking energy: -122.159 Base-Backbone interact. energy: -1.206 local terms energy: -117.785407 where: bonds (distance) C4'-P energy: -31.048 bonds (distance) P-C4' energy: -15.842 flat angles C4'-P-C4' energy: -34.240 flat angles P-C4'-P energy: -14.813 tors. eta vs tors. theta energy: -21.843 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: 1 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -179.215688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.215688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.215688 (E_RNA) where: Base-Base interactions energy: -65.414 where: short stacking energy: -65.414 Base-Backbone interact. energy: -0.420 local terms energy: -113.381316 where: bonds (distance) C4'-P energy: -29.688 bonds (distance) P-C4' energy: -25.966 flat angles C4'-P-C4' energy: -22.856 flat angles P-C4'-P energy: -23.245 tors. eta vs tors. theta energy: -11.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -632.046147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.046147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.046147 (E_RNA) where: Base-Base interactions energy: -431.624 where: short stacking energy: -174.041 Base-Backbone interact. energy: -0.952 local terms energy: -199.469744 where: bonds (distance) C4'-P energy: -37.454 bonds (distance) P-C4' energy: -39.385 flat angles C4'-P-C4' energy: -42.728 flat angles P-C4'-P energy: -26.727 tors. eta vs tors. theta energy: -53.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -622.565451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.565451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.565451 (E_RNA) where: Base-Base interactions energy: -427.199 where: short stacking energy: -176.439 Base-Backbone interact. energy: -2.315 local terms energy: -193.051462 where: bonds (distance) C4'-P energy: -37.973 bonds (distance) P-C4' energy: -35.450 flat angles C4'-P-C4' energy: -41.268 flat angles P-C4'-P energy: -27.781 tors. eta vs tors. theta energy: -50.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -598.734759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.734759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.734759 (E_RNA) where: Base-Base interactions energy: -412.065 where: short stacking energy: -158.713 Base-Backbone interact. energy: -0.287 local terms energy: -186.382544 where: bonds (distance) C4'-P energy: -31.026 bonds (distance) P-C4' energy: -43.619 flat angles C4'-P-C4' energy: -38.693 flat angles P-C4'-P energy: -27.965 tors. eta vs tors. theta energy: -45.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -551.347247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.347247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.347247 (E_RNA) where: Base-Base interactions energy: -382.281 where: short stacking energy: -151.248 Base-Backbone interact. energy: 1.625 local terms energy: -170.691223 where: bonds (distance) C4'-P energy: -34.144 bonds (distance) P-C4' energy: -33.578 flat angles C4'-P-C4' energy: -39.415 flat angles P-C4'-P energy: -28.235 tors. eta vs tors. theta energy: -35.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -526.878200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.878200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.878200 (E_RNA) where: Base-Base interactions energy: -356.685 where: short stacking energy: -163.823 Base-Backbone interact. energy: -0.476 local terms energy: -169.717030 where: bonds (distance) C4'-P energy: -31.044 bonds (distance) P-C4' energy: -32.459 flat angles C4'-P-C4' energy: -35.564 flat angles P-C4'-P energy: -21.107 tors. eta vs tors. theta energy: -49.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -529.219809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.219809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.219809 (E_RNA) where: Base-Base interactions energy: -365.183 where: short stacking energy: -152.533 Base-Backbone interact. energy: -0.268 local terms energy: -163.768909 where: bonds (distance) C4'-P energy: -35.584 bonds (distance) P-C4' energy: -34.234 flat angles C4'-P-C4' energy: -36.329 flat angles P-C4'-P energy: -12.889 tors. eta vs tors. theta energy: -44.734 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: 7, replica: 6 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -431.730304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.730304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.730304 (E_RNA) where: Base-Base interactions energy: -280.231 where: short stacking energy: -130.197 Base-Backbone interact. energy: 1.305 local terms energy: -152.804130 where: bonds (distance) C4'-P energy: -36.881 bonds (distance) P-C4' energy: -28.807 flat angles C4'-P-C4' energy: -37.560 flat angles P-C4'-P energy: -20.099 tors. eta vs tors. theta energy: -29.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -346.944439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.944439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.944439 (E_RNA) where: Base-Base interactions energy: -207.960 where: short stacking energy: -111.231 Base-Backbone interact. energy: -0.950 local terms energy: -138.034716 where: bonds (distance) C4'-P energy: -28.729 bonds (distance) P-C4' energy: -35.366 flat angles C4'-P-C4' energy: -32.635 flat angles P-C4'-P energy: -18.109 tors. eta vs tors. theta energy: -23.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -307.008791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.008791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.008791 (E_RNA) where: Base-Base interactions energy: -192.509 where: short stacking energy: -82.216 Base-Backbone interact. energy: 0.236 local terms energy: -114.735637 where: bonds (distance) C4'-P energy: -27.440 bonds (distance) P-C4' energy: -31.444 flat angles C4'-P-C4' energy: -28.331 flat angles P-C4'-P energy: -16.898 tors. eta vs tors. theta energy: -10.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -173.475986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.475986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.475986 (E_RNA) where: Base-Base interactions energy: -71.394 where: short stacking energy: -54.625 Base-Backbone interact. energy: 0.944 local terms energy: -103.026166 where: bonds (distance) C4'-P energy: -37.436 bonds (distance) P-C4' energy: -24.762 flat angles C4'-P-C4' energy: -27.688 flat angles P-C4'-P energy: -15.794 tors. eta vs tors. theta energy: 2.654 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: 1, replica: 3 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -624.101309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.101309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.101309 (E_RNA) where: Base-Base interactions energy: -427.668 where: short stacking energy: -187.245 Base-Backbone interact. energy: 2.500 local terms energy: -198.933212 where: bonds (distance) C4'-P energy: -36.731 bonds (distance) P-C4' energy: -40.697 flat angles C4'-P-C4' energy: -42.545 flat angles P-C4'-P energy: -27.091 tors. eta vs tors. theta energy: -51.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -617.554074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.554074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.554074 (E_RNA) where: Base-Base interactions energy: -428.421 where: short stacking energy: -167.616 Base-Backbone interact. energy: -2.350 local terms energy: -186.783492 where: bonds (distance) C4'-P energy: -33.211 bonds (distance) P-C4' energy: -37.226 flat angles C4'-P-C4' energy: -38.560 flat angles P-C4'-P energy: -26.515 tors. eta vs tors. theta energy: -51.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -606.251055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.251055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.251055 (E_RNA) where: Base-Base interactions energy: -422.618 where: short stacking energy: -170.249 Base-Backbone interact. energy: -1.103 local terms energy: -182.529165 where: bonds (distance) C4'-P energy: -36.091 bonds (distance) P-C4' energy: -39.980 flat angles C4'-P-C4' energy: -38.388 flat angles P-C4'-P energy: -23.152 tors. eta vs tors. theta energy: -44.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -545.436560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.436560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.436560 (E_RNA) where: Base-Base interactions energy: -360.181 where: short stacking energy: -153.768 Base-Backbone interact. energy: -1.810 local terms energy: -183.446065 where: bonds (distance) C4'-P energy: -39.059 bonds (distance) P-C4' energy: -41.244 flat angles C4'-P-C4' energy: -33.846 flat angles P-C4'-P energy: -24.008 tors. eta vs tors. theta energy: -45.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -547.282598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.282598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.282598 (E_RNA) where: Base-Base interactions energy: -371.193 where: short stacking energy: -147.875 Base-Backbone interact. energy: -0.572 local terms energy: -175.517169 where: bonds (distance) C4'-P energy: -36.844 bonds (distance) P-C4' energy: -32.486 flat angles C4'-P-C4' energy: -40.881 flat angles P-C4'-P energy: -23.357 tors. eta vs tors. theta energy: -41.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -485.689429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.689429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.689429 (E_RNA) where: Base-Base interactions energy: -330.107 where: short stacking energy: -139.050 Base-Backbone interact. energy: -1.237 local terms energy: -154.345010 where: bonds (distance) C4'-P energy: -30.233 bonds (distance) P-C4' energy: -29.009 flat angles C4'-P-C4' energy: -34.780 flat angles P-C4'-P energy: -24.560 tors. eta vs tors. theta energy: -35.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -416.609885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.609885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.609885 (E_RNA) where: Base-Base interactions energy: -269.831 where: short stacking energy: -112.114 Base-Backbone interact. energy: -0.081 local terms energy: -146.697128 where: bonds (distance) C4'-P energy: -27.667 bonds (distance) P-C4' energy: -35.080 flat angles C4'-P-C4' energy: -41.475 flat angles P-C4'-P energy: -17.612 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: 8, replica: 9 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -337.844766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.844766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.844766 (E_RNA) where: Base-Base interactions energy: -189.452 where: short stacking energy: -93.482 Base-Backbone interact. energy: -0.310 local terms energy: -148.082847 where: bonds (distance) C4'-P energy: -37.601 bonds (distance) P-C4' energy: -35.488 flat angles C4'-P-C4' energy: -32.990 flat angles P-C4'-P energy: -25.918 tors. eta vs tors. theta energy: -16.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -304.105934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.105934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.105934 (E_RNA) where: Base-Base interactions energy: -182.180 where: short stacking energy: -100.183 Base-Backbone interact. energy: 0.360 local terms energy: -122.286781 where: bonds (distance) C4'-P energy: -23.623 bonds (distance) P-C4' energy: -33.046 flat angles C4'-P-C4' energy: -29.997 flat angles P-C4'-P energy: -18.300 tors. eta vs tors. theta energy: -17.321 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: 1 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -232.544464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.544464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.544464 (E_RNA) where: Base-Base interactions energy: -121.681 where: short stacking energy: -60.466 Base-Backbone interact. energy: 0.183 local terms energy: -111.046408 where: bonds (distance) C4'-P energy: -26.600 bonds (distance) P-C4' energy: -34.335 flat angles C4'-P-C4' energy: -32.659 flat angles P-C4'-P energy: -14.994 tors. eta vs tors. theta energy: -2.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -628.634654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.634654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.634654 (E_RNA) where: Base-Base interactions energy: -434.230 where: short stacking energy: -180.045 Base-Backbone interact. energy: -1.054 local terms energy: -193.350144 where: bonds (distance) C4'-P energy: -39.223 bonds (distance) P-C4' energy: -37.351 flat angles C4'-P-C4' energy: -41.706 flat angles P-C4'-P energy: -23.020 tors. eta vs tors. theta energy: -52.049 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: 2 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -625.806421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.806421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.806421 (E_RNA) where: Base-Base interactions energy: -426.659 where: short stacking energy: -174.561 Base-Backbone interact. energy: -0.887 local terms energy: -198.260929 where: bonds (distance) C4'-P energy: -32.383 bonds (distance) P-C4' energy: -37.189 flat angles C4'-P-C4' energy: -44.205 flat angles P-C4'-P energy: -31.810 tors. eta vs tors. theta energy: -52.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -589.609612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.609612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.609612 (E_RNA) where: Base-Base interactions energy: -418.279 where: short stacking energy: -174.869 Base-Backbone interact. energy: 0.296 local terms energy: -171.626746 where: bonds (distance) C4'-P energy: -33.372 bonds (distance) P-C4' energy: -36.552 flat angles C4'-P-C4' energy: -32.966 flat angles P-C4'-P energy: -21.966 tors. eta vs tors. theta energy: -46.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -576.257735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.257735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.257735 (E_RNA) where: Base-Base interactions energy: -385.303 where: short stacking energy: -164.832 Base-Backbone interact. energy: 1.182 local terms energy: -192.136653 where: bonds (distance) C4'-P energy: -41.029 bonds (distance) P-C4' energy: -34.847 flat angles C4'-P-C4' energy: -43.505 flat angles P-C4'-P energy: -24.983 tors. eta vs tors. theta energy: -47.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -513.855616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.855616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.855616 (E_RNA) where: Base-Base interactions energy: -348.409 where: short stacking energy: -151.673 Base-Backbone interact. energy: -0.489 local terms energy: -164.957516 where: bonds (distance) C4'-P energy: -28.592 bonds (distance) P-C4' energy: -37.151 flat angles C4'-P-C4' energy: -31.909 flat angles P-C4'-P energy: -23.466 tors. eta vs tors. theta energy: -43.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -479.747268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.747268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.747268 (E_RNA) where: Base-Base interactions energy: -328.844 where: short stacking energy: -146.593 Base-Backbone interact. energy: 0.874 local terms energy: -151.777276 where: bonds (distance) C4'-P energy: -22.487 bonds (distance) P-C4' energy: -33.357 flat angles C4'-P-C4' energy: -33.655 flat angles P-C4'-P energy: -23.808 tors. eta vs tors. theta energy: -38.471 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: 6 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -398.636532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.636532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.636532 (E_RNA) where: Base-Base interactions energy: -247.599 where: short stacking energy: -112.634 Base-Backbone interact. energy: -0.683 local terms energy: -150.354873 where: bonds (distance) C4'-P energy: -30.777 bonds (distance) P-C4' energy: -27.311 flat angles C4'-P-C4' energy: -35.712 flat angles P-C4'-P energy: -22.290 tors. eta vs tors. theta energy: -34.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -310.051870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.051870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.051870 (E_RNA) where: Base-Base interactions energy: -170.791 where: short stacking energy: -97.624 Base-Backbone interact. energy: -0.277 local terms energy: -138.984528 where: bonds (distance) C4'-P energy: -28.388 bonds (distance) P-C4' energy: -36.996 flat angles C4'-P-C4' energy: -34.477 flat angles P-C4'-P energy: -24.036 tors. eta vs tors. theta energy: -15.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -295.608605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.608605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.608605 (E_RNA) where: Base-Base interactions energy: -181.755 where: short stacking energy: -80.551 Base-Backbone interact. energy: 0.131 local terms energy: -113.984946 where: bonds (distance) C4'-P energy: -30.288 bonds (distance) P-C4' energy: -30.939 flat angles C4'-P-C4' energy: -30.071 flat angles P-C4'-P energy: -10.982 tors. eta vs tors. theta energy: -11.704 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: 10, replica: 1 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -185.820713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.820713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.820713 (E_RNA) where: Base-Base interactions energy: -86.243 where: short stacking energy: -44.912 Base-Backbone interact. energy: 0.354 local terms energy: -99.931664 where: bonds (distance) C4'-P energy: -25.553 bonds (distance) P-C4' energy: -34.804 flat angles C4'-P-C4' energy: -25.698 flat angles P-C4'-P energy: -18.150 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: 3 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -646.558736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.558736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.558736 (E_RNA) where: Base-Base interactions energy: -445.641 where: short stacking energy: -190.596 Base-Backbone interact. energy: -1.117 local terms energy: -199.800798 where: bonds (distance) C4'-P energy: -36.783 bonds (distance) P-C4' energy: -42.456 flat angles C4'-P-C4' energy: -43.040 flat angles P-C4'-P energy: -27.416 tors. eta vs tors. theta energy: -50.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -641.242980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.242980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.242980 (E_RNA) where: Base-Base interactions energy: -447.191 where: short stacking energy: -182.423 Base-Backbone interact. energy: -0.829 local terms energy: -193.223066 where: bonds (distance) C4'-P energy: -34.082 bonds (distance) P-C4' energy: -32.190 flat angles C4'-P-C4' energy: -41.625 flat angles P-C4'-P energy: -28.851 tors. eta vs tors. theta energy: -56.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -571.952677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.952677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.952677 (E_RNA) where: Base-Base interactions energy: -388.567 where: short stacking energy: -153.446 Base-Backbone interact. energy: 1.594 local terms energy: -184.979681 where: bonds (distance) C4'-P energy: -34.813 bonds (distance) P-C4' energy: -37.034 flat angles C4'-P-C4' energy: -38.303 flat angles P-C4'-P energy: -31.427 tors. eta vs tors. theta energy: -43.403 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: 10 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -575.914572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.914572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.914572 (E_RNA) where: Base-Base interactions energy: -394.568 where: short stacking energy: -159.989 Base-Backbone interact. energy: 0.724 local terms energy: -182.069698 where: bonds (distance) C4'-P energy: -42.594 bonds (distance) P-C4' energy: -39.838 flat angles C4'-P-C4' energy: -37.394 flat angles P-C4'-P energy: -22.088 tors. eta vs tors. theta energy: -40.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -551.398081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.398081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.398081 (E_RNA) where: Base-Base interactions energy: -376.706 where: short stacking energy: -161.560 Base-Backbone interact. energy: -1.049 local terms energy: -173.643395 where: bonds (distance) C4'-P energy: -30.271 bonds (distance) P-C4' energy: -37.402 flat angles C4'-P-C4' energy: -34.653 flat angles P-C4'-P energy: -19.573 tors. eta vs tors. theta energy: -51.744 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: 6, replica: 7 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -509.942452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.942452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.942452 (E_RNA) where: Base-Base interactions energy: -347.445 where: short stacking energy: -146.436 Base-Backbone interact. energy: -0.283 local terms energy: -162.214287 where: bonds (distance) C4'-P energy: -31.468 bonds (distance) P-C4' energy: -35.679 flat angles C4'-P-C4' energy: -34.806 flat angles P-C4'-P energy: -22.881 tors. eta vs tors. theta energy: -37.379 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: 7, replica: 6 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -399.728447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.728447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.728447 (E_RNA) where: Base-Base interactions energy: -265.967 where: short stacking energy: -119.356 Base-Backbone interact. energy: 0.982 local terms energy: -134.743866 where: bonds (distance) C4'-P energy: -32.521 bonds (distance) P-C4' energy: -21.012 flat angles C4'-P-C4' energy: -35.372 flat angles P-C4'-P energy: -25.892 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: 8, replica: 8 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -314.493616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.493616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.493616 (E_RNA) where: Base-Base interactions energy: -191.745 where: short stacking energy: -106.823 Base-Backbone interact. energy: -0.807 local terms energy: -121.942207 where: bonds (distance) C4'-P energy: -32.791 bonds (distance) P-C4' energy: -24.061 flat angles C4'-P-C4' energy: -34.651 flat angles P-C4'-P energy: -14.903 tors. eta vs tors. theta energy: -15.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -255.896254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.896254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.896254 (E_RNA) where: Base-Base interactions energy: -136.178 where: short stacking energy: -73.786 Base-Backbone interact. energy: -0.560 local terms energy: -119.157664 where: bonds (distance) C4'-P energy: -35.859 bonds (distance) P-C4' energy: -29.615 flat angles C4'-P-C4' energy: -20.666 flat angles P-C4'-P energy: -25.158 tors. eta vs tors. theta energy: -7.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -158.241923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.241923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.241923 (E_RNA) where: Base-Base interactions energy: -45.348 where: short stacking energy: -42.442 Base-Backbone interact. energy: -1.008 local terms energy: -111.885084 where: bonds (distance) C4'-P energy: -26.505 bonds (distance) P-C4' energy: -37.857 flat angles C4'-P-C4' energy: -30.165 flat angles P-C4'-P energy: -23.149 tors. eta vs tors. theta energy: 5.792 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: 3 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -636.886417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.886417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.886417 (E_RNA) where: Base-Base interactions energy: -445.873 where: short stacking energy: -185.905 Base-Backbone interact. energy: -0.866 local terms energy: -190.148287 where: bonds (distance) C4'-P energy: -32.877 bonds (distance) P-C4' energy: -31.446 flat angles C4'-P-C4' energy: -38.746 flat angles P-C4'-P energy: -35.809 tors. eta vs tors. theta energy: -51.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -591.029527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.029527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.029527 (E_RNA) where: Base-Base interactions energy: -419.292 where: short stacking energy: -162.454 Base-Backbone interact. energy: -0.802 local terms energy: -170.935376 where: bonds (distance) C4'-P energy: -36.595 bonds (distance) P-C4' energy: -31.867 flat angles C4'-P-C4' energy: -38.190 flat angles P-C4'-P energy: -18.736 tors. eta vs tors. theta energy: -45.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -625.995229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.995229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.995229 (E_RNA) where: Base-Base interactions energy: -435.730 where: short stacking energy: -182.791 Base-Backbone interact. energy: -0.156 local terms energy: -190.109359 where: bonds (distance) C4'-P energy: -34.134 bonds (distance) P-C4' energy: -25.966 flat angles C4'-P-C4' energy: -45.690 flat angles P-C4'-P energy: -27.261 tors. eta vs tors. theta energy: -57.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -547.141520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.141520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.141520 (E_RNA) where: Base-Base interactions energy: -370.001 where: short stacking energy: -157.642 Base-Backbone interact. energy: -0.113 local terms energy: -177.027145 where: bonds (distance) C4'-P energy: -36.619 bonds (distance) P-C4' energy: -29.245 flat angles C4'-P-C4' energy: -39.688 flat angles P-C4'-P energy: -28.870 tors. eta vs tors. theta energy: -42.604 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: 10 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -573.146868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.146868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.146868 (E_RNA) where: Base-Base interactions energy: -400.927 where: short stacking energy: -172.597 Base-Backbone interact. energy: -1.046 local terms energy: -171.173634 where: bonds (distance) C4'-P energy: -32.343 bonds (distance) P-C4' energy: -34.522 flat angles C4'-P-C4' energy: -36.956 flat angles P-C4'-P energy: -23.755 tors. eta vs tors. theta energy: -43.598 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: 7 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -531.076220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.076220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.076220 (E_RNA) where: Base-Base interactions energy: -358.800 where: short stacking energy: -153.871 Base-Backbone interact. energy: 0.829 local terms energy: -173.105429 where: bonds (distance) C4'-P energy: -30.568 bonds (distance) P-C4' energy: -38.262 flat angles C4'-P-C4' energy: -36.470 flat angles P-C4'-P energy: -23.454 tors. eta vs tors. theta energy: -44.352 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: 239 Temperature: 1.200000 Total energy: -417.209857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.209857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.209857 (E_RNA) where: Base-Base interactions energy: -261.720 where: short stacking energy: -123.928 Base-Backbone interact. energy: -0.889 local terms energy: -154.600626 where: bonds (distance) C4'-P energy: -26.027 bonds (distance) P-C4' energy: -38.164 flat angles C4'-P-C4' energy: -35.506 flat angles P-C4'-P energy: -30.189 tors. eta vs tors. theta energy: -24.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -360.333186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.333186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.333186 (E_RNA) where: Base-Base interactions energy: -226.111 where: short stacking energy: -118.202 Base-Backbone interact. energy: -1.442 local terms energy: -132.779974 where: bonds (distance) C4'-P energy: -27.835 bonds (distance) P-C4' energy: -35.063 flat angles C4'-P-C4' energy: -26.158 flat angles P-C4'-P energy: -23.944 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: 9, replica: 9 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -252.232525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.232525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.232525 (E_RNA) where: Base-Base interactions energy: -137.974 where: short stacking energy: -70.038 Base-Backbone interact. energy: -1.178 local terms energy: -113.080857 where: bonds (distance) C4'-P energy: -34.263 bonds (distance) P-C4' energy: -34.166 flat angles C4'-P-C4' energy: -31.950 flat angles P-C4'-P energy: -16.490 tors. eta vs tors. theta energy: 3.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -179.314506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.314506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.314506 (E_RNA) where: Base-Base interactions energy: -53.649 where: short stacking energy: -49.049 Base-Backbone interact. energy: 0.008 local terms energy: -125.674127 where: bonds (distance) C4'-P energy: -29.234 bonds (distance) P-C4' energy: -36.832 flat angles C4'-P-C4' energy: -26.232 flat angles P-C4'-P energy: -28.954 tors. eta vs tors. theta energy: -4.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -635.705849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.705849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.705849 (E_RNA) where: Base-Base interactions energy: -435.234 where: short stacking energy: -187.242 Base-Backbone interact. energy: -1.576 local terms energy: -198.896334 where: bonds (distance) C4'-P energy: -41.757 bonds (distance) P-C4' energy: -38.035 flat angles C4'-P-C4' energy: -36.274 flat angles P-C4'-P energy: -29.250 tors. eta vs tors. theta energy: -53.580 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: 4 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -620.996438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.996438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.996438 (E_RNA) where: Base-Base interactions energy: -434.380 where: short stacking energy: -175.688 Base-Backbone interact. energy: -1.616 local terms energy: -185.000091 where: bonds (distance) C4'-P energy: -29.801 bonds (distance) P-C4' energy: -36.123 flat angles C4'-P-C4' energy: -42.235 flat angles P-C4'-P energy: -29.551 tors. eta vs tors. theta energy: -47.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -604.174287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.174287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.174287 (E_RNA) where: Base-Base interactions energy: -424.119 where: short stacking energy: -171.189 Base-Backbone interact. energy: 0.896 local terms energy: -180.951078 where: bonds (distance) C4'-P energy: -37.032 bonds (distance) P-C4' energy: -37.809 flat angles C4'-P-C4' energy: -34.463 flat angles P-C4'-P energy: -26.806 tors. eta vs tors. theta energy: -44.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -589.066114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.066114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.066114 (E_RNA) where: Base-Base interactions energy: -392.745 where: short stacking energy: -171.607 Base-Backbone interact. energy: -0.273 local terms energy: -196.047476 where: bonds (distance) C4'-P energy: -38.222 bonds (distance) P-C4' energy: -35.097 flat angles C4'-P-C4' energy: -40.057 flat angles P-C4'-P energy: -25.903 tors. eta vs tors. theta energy: -56.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -543.389078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.389078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.389078 (E_RNA) where: Base-Base interactions energy: -364.358 where: short stacking energy: -160.766 Base-Backbone interact. energy: -1.746 local terms energy: -177.284642 where: bonds (distance) C4'-P energy: -29.205 bonds (distance) P-C4' energy: -32.180 flat angles C4'-P-C4' energy: -42.281 flat angles P-C4'-P energy: -25.812 tors. eta vs tors. theta energy: -47.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -553.915223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.915223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.915223 (E_RNA) where: Base-Base interactions energy: -377.741 where: short stacking energy: -158.509 Base-Backbone interact. energy: -0.455 local terms energy: -175.719156 where: bonds (distance) C4'-P energy: -34.937 bonds (distance) P-C4' energy: -34.768 flat angles C4'-P-C4' energy: -39.150 flat angles P-C4'-P energy: -24.426 tors. eta vs tors. theta energy: -42.439 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: 6 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -458.327243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.327243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.327243 (E_RNA) where: Base-Base interactions energy: -306.164 where: short stacking energy: -133.551 Base-Backbone interact. energy: -1.433 local terms energy: -150.730064 where: bonds (distance) C4'-P energy: -38.451 bonds (distance) P-C4' energy: -33.439 flat angles C4'-P-C4' energy: -31.562 flat angles P-C4'-P energy: -15.131 tors. eta vs tors. theta energy: -32.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -297.168798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.168798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.168798 (E_RNA) where: Base-Base interactions energy: -171.151 where: short stacking energy: -90.787 Base-Backbone interact. energy: -1.679 local terms energy: -124.338875 where: bonds (distance) C4'-P energy: -31.430 bonds (distance) P-C4' energy: -27.552 flat angles C4'-P-C4' energy: -31.407 flat angles P-C4'-P energy: -21.127 tors. eta vs tors. theta energy: -12.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -280.946183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.946183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.946183 (E_RNA) where: Base-Base interactions energy: -148.760 where: short stacking energy: -80.457 Base-Backbone interact. energy: 0.526 local terms energy: -132.711829 where: bonds (distance) C4'-P energy: -35.599 bonds (distance) P-C4' energy: -31.118 flat angles C4'-P-C4' energy: -27.154 flat angles P-C4'-P energy: -17.950 tors. eta vs tors. theta energy: -20.891 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: 10, replica: 1 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -194.523128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.523128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.523128 (E_RNA) where: Base-Base interactions energy: -81.036 where: short stacking energy: -39.520 Base-Backbone interact. energy: 0.627 local terms energy: -114.113805 where: bonds (distance) C4'-P energy: -34.648 bonds (distance) P-C4' energy: -34.639 flat angles C4'-P-C4' energy: -29.165 flat angles P-C4'-P energy: -23.305 tors. eta vs tors. theta energy: 7.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -633.921041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.921041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.921041 (E_RNA) where: Base-Base interactions energy: -436.352 where: short stacking energy: -183.403 Base-Backbone interact. energy: -0.162 local terms energy: -197.407612 where: bonds (distance) C4'-P energy: -33.307 bonds (distance) P-C4' energy: -39.957 flat angles C4'-P-C4' energy: -40.260 flat angles P-C4'-P energy: -29.013 tors. eta vs tors. theta energy: -54.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -605.432116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.432116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.432116 (E_RNA) where: Base-Base interactions energy: -415.677 where: short stacking energy: -176.498 Base-Backbone interact. energy: 1.301 local terms energy: -191.056824 where: bonds (distance) C4'-P energy: -34.651 bonds (distance) P-C4' energy: -31.453 flat angles C4'-P-C4' energy: -40.783 flat angles P-C4'-P energy: -28.734 tors. eta vs tors. theta energy: -55.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -632.933778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.933778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.933778 (E_RNA) where: Base-Base interactions energy: -428.312 where: short stacking energy: -180.347 Base-Backbone interact. energy: -2.683 local terms energy: -201.938571 where: bonds (distance) C4'-P energy: -39.613 bonds (distance) P-C4' energy: -41.543 flat angles C4'-P-C4' energy: -45.560 flat angles P-C4'-P energy: -23.623 tors. eta vs tors. theta energy: -51.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -594.274975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.274975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.274975 (E_RNA) where: Base-Base interactions energy: -408.593 where: short stacking energy: -166.938 Base-Backbone interact. energy: -0.117 local terms energy: -185.564122 where: bonds (distance) C4'-P energy: -37.648 bonds (distance) P-C4' energy: -33.187 flat angles C4'-P-C4' energy: -40.845 flat angles P-C4'-P energy: -22.265 tors. eta vs tors. theta energy: -51.618 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: 7 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -525.247911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.247911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.247911 (E_RNA) where: Base-Base interactions energy: -359.111 where: short stacking energy: -153.035 Base-Backbone interact. energy: 1.170 local terms energy: -167.306586 where: bonds (distance) C4'-P energy: -30.088 bonds (distance) P-C4' energy: -38.929 flat angles C4'-P-C4' energy: -35.719 flat angles P-C4'-P energy: -21.730 tors. eta vs tors. theta energy: -40.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -551.765922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.765922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.765922 (E_RNA) where: Base-Base interactions energy: -377.427 where: short stacking energy: -151.165 Base-Backbone interact. energy: -0.001 local terms energy: -174.338608 where: bonds (distance) C4'-P energy: -29.176 bonds (distance) P-C4' energy: -41.264 flat angles C4'-P-C4' energy: -36.010 flat angles P-C4'-P energy: -22.794 tors. eta vs tors. theta energy: -45.095 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: 6 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -420.612370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.612370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.612370 (E_RNA) where: Base-Base interactions energy: -268.740 where: short stacking energy: -131.100 Base-Backbone interact. energy: -1.819 local terms energy: -150.053106 where: bonds (distance) C4'-P energy: -31.573 bonds (distance) P-C4' energy: -30.924 flat angles C4'-P-C4' energy: -36.868 flat angles P-C4'-P energy: -27.367 tors. eta vs tors. theta energy: -23.320 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: 8, replica: 9 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -269.809422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.809422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.809422 (E_RNA) where: Base-Base interactions energy: -144.155 where: short stacking energy: -85.513 Base-Backbone interact. energy: -0.715 local terms energy: -124.938876 where: bonds (distance) C4'-P energy: -28.500 bonds (distance) P-C4' energy: -31.824 flat angles C4'-P-C4' energy: -34.370 flat angles P-C4'-P energy: -18.944 tors. eta vs tors. theta energy: -11.300 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: 8 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -285.496767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.496767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.496767 (E_RNA) where: Base-Base interactions energy: -150.523 where: short stacking energy: -79.137 Base-Backbone interact. energy: -0.277 local terms energy: -134.697075 where: bonds (distance) C4'-P energy: -32.046 bonds (distance) P-C4' energy: -37.710 flat angles C4'-P-C4' energy: -28.548 flat angles P-C4'-P energy: -26.523 tors. eta vs tors. theta energy: -9.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -175.061771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.061771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.061771 (E_RNA) where: Base-Base interactions energy: -60.929 where: short stacking energy: -51.778 Base-Backbone interact. energy: -1.616 local terms energy: -112.516339 where: bonds (distance) C4'-P energy: -22.656 bonds (distance) P-C4' energy: -28.766 flat angles C4'-P-C4' energy: -31.114 flat angles P-C4'-P energy: -20.306 tors. eta vs tors. theta energy: -9.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -645.907583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.907583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.907583 (E_RNA) where: Base-Base interactions energy: -446.105 where: short stacking energy: -190.589 Base-Backbone interact. energy: -0.679 local terms energy: -199.123398 where: bonds (distance) C4'-P energy: -40.028 bonds (distance) P-C4' energy: -32.894 flat angles C4'-P-C4' energy: -42.284 flat angles P-C4'-P energy: -29.050 tors. eta vs tors. theta energy: -54.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -588.064031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.064031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.064031 (E_RNA) where: Base-Base interactions energy: -406.820 where: short stacking energy: -178.984 Base-Backbone interact. energy: -1.507 local terms energy: -179.736836 where: bonds (distance) C4'-P energy: -37.190 bonds (distance) P-C4' energy: -35.348 flat angles C4'-P-C4' energy: -42.807 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: -43.326 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: 5 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -612.901182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.901182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.901182 (E_RNA) where: Base-Base interactions energy: -413.108 where: short stacking energy: -177.482 Base-Backbone interact. energy: -0.266 local terms energy: -199.526873 where: bonds (distance) C4'-P energy: -39.704 bonds (distance) P-C4' energy: -33.225 flat angles C4'-P-C4' energy: -43.965 flat angles P-C4'-P energy: -27.158 tors. eta vs tors. theta energy: -55.475 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: 2 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -599.427255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.427255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.427255 (E_RNA) where: Base-Base interactions energy: -423.174 where: short stacking energy: -172.440 Base-Backbone interact. energy: -0.887 local terms energy: -175.365478 where: bonds (distance) C4'-P energy: -24.122 bonds (distance) P-C4' energy: -38.114 flat angles C4'-P-C4' energy: -39.677 flat angles P-C4'-P energy: -28.297 tors. eta vs tors. theta energy: -45.157 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: 242 Temperature: 1.100000 Total energy: -540.799522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.799522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.799522 (E_RNA) where: Base-Base interactions energy: -357.839 where: short stacking energy: -158.514 Base-Backbone interact. energy: -0.529 local terms energy: -182.431375 where: bonds (distance) C4'-P energy: -37.406 bonds (distance) P-C4' energy: -35.297 flat angles C4'-P-C4' energy: -40.624 flat angles P-C4'-P energy: -21.990 tors. eta vs tors. theta energy: -47.114 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: 7 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -530.613099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.613099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.613099 (E_RNA) where: Base-Base interactions energy: -357.941 where: short stacking energy: -159.371 Base-Backbone interact. energy: 0.060 local terms energy: -172.731735 where: bonds (distance) C4'-P energy: -38.412 bonds (distance) P-C4' energy: -32.859 flat angles C4'-P-C4' energy: -32.912 flat angles P-C4'-P energy: -24.784 tors. eta vs tors. theta energy: -43.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -446.339006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.339006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.339006 (E_RNA) where: Base-Base interactions energy: -287.614 where: short stacking energy: -142.872 Base-Backbone interact. energy: 0.406 local terms energy: -159.130340 where: bonds (distance) C4'-P energy: -22.814 bonds (distance) P-C4' energy: -36.190 flat angles C4'-P-C4' energy: -41.933 flat angles P-C4'-P energy: -25.801 tors. eta vs tors. theta energy: -32.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -325.522266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.522266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.522266 (E_RNA) where: Base-Base interactions energy: -193.829 where: short stacking energy: -97.816 Base-Backbone interact. energy: 0.887 local terms energy: -132.581031 where: bonds (distance) C4'-P energy: -31.697 bonds (distance) P-C4' energy: -34.913 flat angles C4'-P-C4' energy: -24.928 flat angles P-C4'-P energy: -21.826 tors. eta vs tors. theta energy: -19.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -299.839650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.839650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.839650 (E_RNA) where: Base-Base interactions energy: -166.838 where: short stacking energy: -90.709 Base-Backbone interact. energy: -0.591 local terms energy: -132.410688 where: bonds (distance) C4'-P energy: -30.733 bonds (distance) P-C4' energy: -36.867 flat angles C4'-P-C4' energy: -26.847 flat angles P-C4'-P energy: -20.009 tors. eta vs tors. theta energy: -17.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -180.113587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.113587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.113587 (E_RNA) where: Base-Base interactions energy: -64.094 where: short stacking energy: -53.957 Base-Backbone interact. energy: 0.168 local terms energy: -116.187593 where: bonds (distance) C4'-P energy: -25.364 bonds (distance) P-C4' energy: -36.809 flat angles C4'-P-C4' energy: -27.165 flat angles P-C4'-P energy: -23.726 tors. eta vs tors. theta energy: -3.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -644.274200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.274200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.274200 (E_RNA) where: Base-Base interactions energy: -444.377 where: short stacking energy: -190.857 Base-Backbone interact. energy: -1.027 local terms energy: -198.870063 where: bonds (distance) C4'-P energy: -33.531 bonds (distance) P-C4' energy: -39.352 flat angles C4'-P-C4' energy: -41.472 flat angles P-C4'-P energy: -29.316 tors. eta vs tors. theta energy: -55.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -618.551844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.551844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.551844 (E_RNA) where: Base-Base interactions energy: -421.425 where: short stacking energy: -182.998 Base-Backbone interact. energy: -0.966 local terms energy: -196.160175 where: bonds (distance) C4'-P energy: -39.775 bonds (distance) P-C4' energy: -38.229 flat angles C4'-P-C4' energy: -42.239 flat angles P-C4'-P energy: -24.392 tors. eta vs tors. theta energy: -51.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -587.160762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.160762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.160762 (E_RNA) where: Base-Base interactions energy: -416.700 where: short stacking energy: -162.618 Base-Backbone interact. energy: -0.553 local terms energy: -169.906929 where: bonds (distance) C4'-P energy: -27.265 bonds (distance) P-C4' energy: -31.431 flat angles C4'-P-C4' energy: -38.067 flat angles P-C4'-P energy: -31.803 tors. eta vs tors. theta energy: -41.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -588.917452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.917452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.917452 (E_RNA) where: Base-Base interactions energy: -408.992 where: short stacking energy: -170.017 Base-Backbone interact. energy: -1.810 local terms energy: -178.115079 where: bonds (distance) C4'-P energy: -32.978 bonds (distance) P-C4' energy: -30.244 flat angles C4'-P-C4' energy: -36.086 flat angles P-C4'-P energy: -30.531 tors. eta vs tors. theta energy: -48.275 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: 5, replica: 10 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -578.782948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.782948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.782948 (E_RNA) where: Base-Base interactions energy: -398.912 where: short stacking energy: -173.350 Base-Backbone interact. energy: -0.648 local terms energy: -179.222611 where: bonds (distance) C4'-P energy: -33.999 bonds (distance) P-C4' energy: -36.527 flat angles C4'-P-C4' energy: -38.305 flat angles P-C4'-P energy: -19.893 tors. eta vs tors. theta energy: -50.499 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: 7 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -519.906571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.906571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.906571 (E_RNA) where: Base-Base interactions energy: -343.929 where: short stacking energy: -146.582 Base-Backbone interact. energy: -0.144 local terms energy: -175.833729 where: bonds (distance) C4'-P energy: -34.389 bonds (distance) P-C4' energy: -38.040 flat angles C4'-P-C4' energy: -39.266 flat angles P-C4'-P energy: -23.158 tors. eta vs tors. theta energy: -40.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -416.846081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.846081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.846081 (E_RNA) where: Base-Base interactions energy: -263.083 where: short stacking energy: -124.499 Base-Backbone interact. energy: 2.523 local terms energy: -156.286178 where: bonds (distance) C4'-P energy: -31.002 bonds (distance) P-C4' energy: -38.697 flat angles C4'-P-C4' energy: -34.213 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: -28.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -312.089104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.089104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.089104 (E_RNA) where: Base-Base interactions energy: -191.907 where: short stacking energy: -112.710 Base-Backbone interact. energy: -1.526 local terms energy: -118.655633 where: bonds (distance) C4'-P energy: -26.328 bonds (distance) P-C4' energy: -30.763 flat angles C4'-P-C4' energy: -29.824 flat angles P-C4'-P energy: -19.856 tors. eta vs tors. theta energy: -11.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -321.621513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.621513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.621513 (E_RNA) where: Base-Base interactions energy: -202.099 where: short stacking energy: -100.677 Base-Backbone interact. energy: -0.535 local terms energy: -118.987179 where: bonds (distance) C4'-P energy: -32.069 bonds (distance) P-C4' energy: -30.960 flat angles C4'-P-C4' energy: -27.375 flat angles P-C4'-P energy: -9.031 tors. eta vs tors. theta energy: -19.553 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: 10, replica: 1 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -177.351795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.351795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.351795 (E_RNA) where: Base-Base interactions energy: -65.730 where: short stacking energy: -42.686 Base-Backbone interact. energy: -1.307 local terms energy: -110.314615 where: bonds (distance) C4'-P energy: -26.122 bonds (distance) P-C4' energy: -32.156 flat angles C4'-P-C4' energy: -29.404 flat angles P-C4'-P energy: -16.883 tors. eta vs tors. theta energy: -5.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -633.049723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.049723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.049723 (E_RNA) where: Base-Base interactions energy: -445.727 where: short stacking energy: -189.798 Base-Backbone interact. energy: -2.714 local terms energy: -184.609039 where: bonds (distance) C4'-P energy: -32.487 bonds (distance) P-C4' energy: -39.912 flat angles C4'-P-C4' energy: -41.157 flat angles P-C4'-P energy: -18.297 tors. eta vs tors. theta energy: -52.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -639.708501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.708501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.708501 (E_RNA) where: Base-Base interactions energy: -451.516 where: short stacking energy: -177.451 Base-Backbone interact. energy: -1.190 local terms energy: -187.002465 where: bonds (distance) C4'-P energy: -31.705 bonds (distance) P-C4' energy: -39.972 flat angles C4'-P-C4' energy: -39.366 flat angles P-C4'-P energy: -23.680 tors. eta vs tors. theta energy: -52.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -599.382245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.382245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.382245 (E_RNA) where: Base-Base interactions energy: -415.107 where: short stacking energy: -175.930 Base-Backbone interact. energy: -0.240 local terms energy: -184.035851 where: bonds (distance) C4'-P energy: -32.653 bonds (distance) P-C4' energy: -40.751 flat angles C4'-P-C4' energy: -38.079 flat angles P-C4'-P energy: -25.799 tors. eta vs tors. theta energy: -46.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -575.460676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.460676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.460676 (E_RNA) where: Base-Base interactions energy: -396.411 where: short stacking energy: -163.939 Base-Backbone interact. energy: -0.127 local terms energy: -178.922231 where: bonds (distance) C4'-P energy: -27.794 bonds (distance) P-C4' energy: -33.844 flat angles C4'-P-C4' energy: -41.561 flat angles P-C4'-P energy: -25.933 tors. eta vs tors. theta energy: -49.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -536.242271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.242271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.242271 (E_RNA) where: Base-Base interactions energy: -359.366 where: short stacking energy: -150.613 Base-Backbone interact. energy: -0.130 local terms energy: -176.746735 where: bonds (distance) C4'-P energy: -38.135 bonds (distance) P-C4' energy: -34.055 flat angles C4'-P-C4' energy: -36.381 flat angles P-C4'-P energy: -16.121 tors. eta vs tors. theta energy: -52.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -562.641757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.641757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.641757 (E_RNA) where: Base-Base interactions energy: -385.965 where: short stacking energy: -155.578 Base-Backbone interact. energy: -0.266 local terms energy: -176.411474 where: bonds (distance) C4'-P energy: -39.431 bonds (distance) P-C4' energy: -38.672 flat angles C4'-P-C4' energy: -32.555 flat angles P-C4'-P energy: -22.428 tors. eta vs tors. theta energy: -43.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -410.693238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.693238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.693238 (E_RNA) where: Base-Base interactions energy: -263.368 where: short stacking energy: -130.093 Base-Backbone interact. energy: -1.651 local terms energy: -145.674545 where: bonds (distance) C4'-P energy: -33.636 bonds (distance) P-C4' energy: -26.721 flat angles C4'-P-C4' energy: -35.967 flat angles P-C4'-P energy: -24.945 tors. eta vs tors. theta energy: -24.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -338.993581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.993581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.993581 (E_RNA) where: Base-Base interactions energy: -198.410 where: short stacking energy: -101.424 Base-Backbone interact. energy: -0.684 local terms energy: -139.899512 where: bonds (distance) C4'-P energy: -33.303 bonds (distance) P-C4' energy: -27.582 flat angles C4'-P-C4' energy: -32.844 flat angles P-C4'-P energy: -23.258 tors. eta vs tors. theta energy: -22.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -324.175625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.175625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.175625 (E_RNA) where: Base-Base interactions energy: -191.549 where: short stacking energy: -94.768 Base-Backbone interact. energy: -0.650 local terms energy: -131.976288 where: bonds (distance) C4'-P energy: -31.879 bonds (distance) P-C4' energy: -34.108 flat angles C4'-P-C4' energy: -29.521 flat angles P-C4'-P energy: -19.831 tors. eta vs tors. theta energy: -16.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -194.138969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.138969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.138969 (E_RNA) where: Base-Base interactions energy: -84.689 where: short stacking energy: -34.172 Base-Backbone interact. energy: 0.445 local terms energy: -109.894833 where: bonds (distance) C4'-P energy: -26.373 bonds (distance) P-C4' energy: -43.230 flat angles C4'-P-C4' energy: -27.439 flat angles P-C4'-P energy: -17.662 tors. eta vs tors. theta energy: 4.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -637.778977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.778977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.778977 (E_RNA) where: Base-Base interactions energy: -445.217 where: short stacking energy: -186.698 Base-Backbone interact. energy: -1.215 local terms energy: -191.346391 where: bonds (distance) C4'-P energy: -39.590 bonds (distance) P-C4' energy: -36.699 flat angles C4'-P-C4' energy: -39.983 flat angles P-C4'-P energy: -27.828 tors. eta vs tors. theta energy: -47.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -619.834387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.834387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.834387 (E_RNA) where: Base-Base interactions energy: -426.272 where: short stacking energy: -188.858 Base-Backbone interact. energy: -3.347 local terms energy: -190.214970 where: bonds (distance) C4'-P energy: -29.718 bonds (distance) P-C4' energy: -36.401 flat angles C4'-P-C4' energy: -43.041 flat angles P-C4'-P energy: -27.801 tors. eta vs tors. theta energy: -53.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -595.622169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.622169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.622169 (E_RNA) where: Base-Base interactions energy: -406.854 where: short stacking energy: -153.857 Base-Backbone interact. energy: -0.125 local terms energy: -188.643252 where: bonds (distance) C4'-P energy: -36.871 bonds (distance) P-C4' energy: -37.896 flat angles C4'-P-C4' energy: -37.665 flat angles P-C4'-P energy: -28.880 tors. eta vs tors. theta energy: -47.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -565.053970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.053970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.053970 (E_RNA) where: Base-Base interactions energy: -397.734 where: short stacking energy: -164.917 Base-Backbone interact. energy: -1.251 local terms energy: -166.068887 where: bonds (distance) C4'-P energy: -33.796 bonds (distance) P-C4' energy: -30.978 flat angles C4'-P-C4' energy: -35.409 flat angles P-C4'-P energy: -19.278 tors. eta vs tors. theta energy: -46.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -523.177609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.177609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.177609 (E_RNA) where: Base-Base interactions energy: -364.561 where: short stacking energy: -143.711 Base-Backbone interact. energy: -1.213 local terms energy: -157.404340 where: bonds (distance) C4'-P energy: -30.957 bonds (distance) P-C4' energy: -33.362 flat angles C4'-P-C4' energy: -31.384 flat angles P-C4'-P energy: -27.735 tors. eta vs tors. theta energy: -33.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -547.386989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.386989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.386989 (E_RNA) where: Base-Base interactions energy: -386.748 where: short stacking energy: -162.784 Base-Backbone interact. energy: 0.798 local terms energy: -161.437163 where: bonds (distance) C4'-P energy: -28.527 bonds (distance) P-C4' energy: -28.330 flat angles C4'-P-C4' energy: -37.710 flat angles P-C4'-P energy: -19.081 tors. eta vs tors. theta energy: -47.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -439.101206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.101206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.101206 (E_RNA) where: Base-Base interactions energy: -281.779 where: short stacking energy: -132.385 Base-Backbone interact. energy: -0.613 local terms energy: -156.709358 where: bonds (distance) C4'-P energy: -24.217 bonds (distance) P-C4' energy: -40.388 flat angles C4'-P-C4' energy: -35.124 flat angles P-C4'-P energy: -26.156 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: 8, replica: 9 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -347.064152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.064152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.064152 (E_RNA) where: Base-Base interactions energy: -204.718 where: short stacking energy: -100.094 Base-Backbone interact. energy: -0.308 local terms energy: -142.037760 where: bonds (distance) C4'-P energy: -41.988 bonds (distance) P-C4' energy: -36.150 flat angles C4'-P-C4' energy: -32.004 flat angles P-C4'-P energy: -9.819 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: 8 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -296.472151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.472151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.472151 (E_RNA) where: Base-Base interactions energy: -176.733 where: short stacking energy: -93.068 Base-Backbone interact. energy: 0.701 local terms energy: -120.440352 where: bonds (distance) C4'-P energy: -27.608 bonds (distance) P-C4' energy: -31.896 flat angles C4'-P-C4' energy: -22.866 flat angles P-C4'-P energy: -22.966 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: 1 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -185.699438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.699438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.699438 (E_RNA) where: Base-Base interactions energy: -75.032 where: short stacking energy: -34.248 Base-Backbone interact. energy: -0.566 local terms energy: -110.100935 where: bonds (distance) C4'-P energy: -31.434 bonds (distance) P-C4' energy: -28.175 flat angles C4'-P-C4' energy: -34.270 flat angles P-C4'-P energy: -17.549 tors. eta vs tors. theta energy: 1.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -643.084325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.084325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.084325 (E_RNA) where: Base-Base interactions energy: -446.112 where: short stacking energy: -184.941 Base-Backbone interact. energy: -0.481 local terms energy: -196.491347 where: bonds (distance) C4'-P energy: -39.223 bonds (distance) P-C4' energy: -39.831 flat angles C4'-P-C4' energy: -44.896 flat angles P-C4'-P energy: -24.054 tors. eta vs tors. theta energy: -48.487 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: 2, replica: 5 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -624.707393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.707393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.707393 (E_RNA) where: Base-Base interactions energy: -431.268 where: short stacking energy: -183.506 Base-Backbone interact. energy: 0.608 local terms energy: -194.047194 where: bonds (distance) C4'-P energy: -29.719 bonds (distance) P-C4' energy: -41.201 flat angles C4'-P-C4' energy: -45.345 flat angles P-C4'-P energy: -22.652 tors. eta vs tors. theta energy: -55.131 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: 246 Temperature: 1.000000 Total energy: -592.305637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.305637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.305637 (E_RNA) where: Base-Base interactions energy: -418.939 where: short stacking energy: -169.382 Base-Backbone interact. energy: -0.790 local terms energy: -172.576189 where: bonds (distance) C4'-P energy: -37.986 bonds (distance) P-C4' energy: -29.983 flat angles C4'-P-C4' energy: -32.587 flat angles P-C4'-P energy: -24.827 tors. eta vs tors. theta energy: -47.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -602.008652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.008652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.008652 (E_RNA) where: Base-Base interactions energy: -417.366 where: short stacking energy: -163.704 Base-Backbone interact. energy: -0.795 local terms energy: -183.847807 where: bonds (distance) C4'-P energy: -34.050 bonds (distance) P-C4' energy: -37.128 flat angles C4'-P-C4' energy: -41.130 flat angles P-C4'-P energy: -25.771 tors. eta vs tors. theta energy: -45.769 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: 5, replica: 10 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -554.946870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.946870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.946870 (E_RNA) where: Base-Base interactions energy: -375.742 where: short stacking energy: -158.941 Base-Backbone interact. energy: -0.542 local terms energy: -178.663419 where: bonds (distance) C4'-P energy: -28.823 bonds (distance) P-C4' energy: -41.147 flat angles C4'-P-C4' energy: -34.882 flat angles P-C4'-P energy: -27.622 tors. eta vs tors. theta energy: -46.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -538.378969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.378969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.378969 (E_RNA) where: Base-Base interactions energy: -360.927 where: short stacking energy: -145.010 Base-Backbone interact. energy: -0.772 local terms energy: -176.679876 where: bonds (distance) C4'-P energy: -39.843 bonds (distance) P-C4' energy: -35.436 flat angles C4'-P-C4' energy: -36.518 flat angles P-C4'-P energy: -25.021 tors. eta vs tors. theta energy: -39.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -426.162200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.162200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.162200 (E_RNA) where: Base-Base interactions energy: -277.863 where: short stacking energy: -123.301 Base-Backbone interact. energy: -0.558 local terms energy: -147.741295 where: bonds (distance) C4'-P energy: -32.502 bonds (distance) P-C4' energy: -39.471 flat angles C4'-P-C4' energy: -25.568 flat angles P-C4'-P energy: -20.351 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: 8, replica: 9 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -367.456487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.456487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.456487 (E_RNA) where: Base-Base interactions energy: -212.358 where: short stacking energy: -108.483 Base-Backbone interact. energy: -0.230 local terms energy: -154.868677 where: bonds (distance) C4'-P energy: -34.718 bonds (distance) P-C4' energy: -38.036 flat angles C4'-P-C4' energy: -33.156 flat angles P-C4'-P energy: -22.114 tors. eta vs tors. theta energy: -26.845 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: 8 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -298.261416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.261416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.261416 (E_RNA) where: Base-Base interactions energy: -176.314 where: short stacking energy: -96.085 Base-Backbone interact. energy: 0.760 local terms energy: -122.706554 where: bonds (distance) C4'-P energy: -23.595 bonds (distance) P-C4' energy: -26.729 flat angles C4'-P-C4' energy: -32.663 flat angles P-C4'-P energy: -21.083 tors. eta vs tors. theta energy: -18.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -183.279859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.279859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.279859 (E_RNA) where: Base-Base interactions energy: -58.037 where: short stacking energy: -53.864 Base-Backbone interact. energy: 0.178 local terms energy: -125.419978 where: bonds (distance) C4'-P energy: -31.650 bonds (distance) P-C4' energy: -37.986 flat angles C4'-P-C4' energy: -26.746 flat angles P-C4'-P energy: -21.508 tors. eta vs tors. theta energy: -7.530 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: 3 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -651.583323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.583323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.583323 (E_RNA) where: Base-Base interactions energy: -451.139 where: short stacking energy: -197.711 Base-Backbone interact. energy: -1.000 local terms energy: -199.444051 where: bonds (distance) C4'-P energy: -39.567 bonds (distance) P-C4' energy: -39.862 flat angles C4'-P-C4' energy: -37.730 flat angles P-C4'-P energy: -23.903 tors. eta vs tors. theta energy: -58.383 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: 2, replica: 5 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -632.971638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.971638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.971638 (E_RNA) where: Base-Base interactions energy: -449.036 where: short stacking energy: -192.882 Base-Backbone interact. energy: -2.551 local terms energy: -181.384139 where: bonds (distance) C4'-P energy: -35.339 bonds (distance) P-C4' energy: -32.012 flat angles C4'-P-C4' energy: -35.627 flat angles P-C4'-P energy: -20.627 tors. eta vs tors. theta energy: -57.778 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: 247 Temperature: 1.000000 Total energy: -579.102847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.102847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.102847 (E_RNA) where: Base-Base interactions energy: -393.012 where: short stacking energy: -166.838 Base-Backbone interact. energy: -0.259 local terms energy: -185.832063 where: bonds (distance) C4'-P energy: -35.469 bonds (distance) P-C4' energy: -31.268 flat angles C4'-P-C4' energy: -46.609 flat angles P-C4'-P energy: -25.358 tors. eta vs tors. theta energy: -47.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -604.544883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.544883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.544883 (E_RNA) where: Base-Base interactions energy: -424.714 where: short stacking energy: -167.239 Base-Backbone interact. energy: 2.470 local terms energy: -182.300542 where: bonds (distance) C4'-P energy: -37.377 bonds (distance) P-C4' energy: -29.735 flat angles C4'-P-C4' energy: -35.644 flat angles P-C4'-P energy: -30.349 tors. eta vs tors. theta energy: -49.195 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: 10 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -555.963889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.963889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.963889 (E_RNA) where: Base-Base interactions energy: -374.317 where: short stacking energy: -157.175 Base-Backbone interact. energy: -0.442 local terms energy: -181.205444 where: bonds (distance) C4'-P energy: -32.715 bonds (distance) P-C4' energy: -37.676 flat angles C4'-P-C4' energy: -36.037 flat angles P-C4'-P energy: -29.091 tors. eta vs tors. theta energy: -45.687 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: 7 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -538.072411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.072411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.072411 (E_RNA) where: Base-Base interactions energy: -361.078 where: short stacking energy: -161.141 Base-Backbone interact. energy: -0.732 local terms energy: -176.262653 where: bonds (distance) C4'-P energy: -32.686 bonds (distance) P-C4' energy: -32.984 flat angles C4'-P-C4' energy: -33.811 flat angles P-C4'-P energy: -30.283 tors. eta vs tors. theta energy: -46.499 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: 247 Temperature: 1.200000 Total energy: -414.727558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.727558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.727558 (E_RNA) where: Base-Base interactions energy: -281.906 where: short stacking energy: -136.658 Base-Backbone interact. energy: -0.446 local terms energy: -132.376211 where: bonds (distance) C4'-P energy: -33.192 bonds (distance) P-C4' energy: -36.272 flat angles C4'-P-C4' energy: -26.157 flat angles P-C4'-P energy: -15.239 tors. eta vs tors. theta energy: -21.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -361.964140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.964140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.964140 (E_RNA) where: Base-Base interactions energy: -229.211 where: short stacking energy: -117.904 Base-Backbone interact. energy: -0.164 local terms energy: -132.588467 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -31.603 flat angles C4'-P-C4' energy: -29.304 flat angles P-C4'-P energy: -22.077 tors. eta vs tors. theta energy: -23.377 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: 8 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -258.819825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.819825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.819825 (E_RNA) where: Base-Base interactions energy: -144.382 where: short stacking energy: -63.843 Base-Backbone interact. energy: -1.368 local terms energy: -113.070221 where: bonds (distance) C4'-P energy: -29.315 bonds (distance) P-C4' energy: -33.252 flat angles C4'-P-C4' energy: -21.016 flat angles P-C4'-P energy: -23.247 tors. eta vs tors. theta energy: -6.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -174.540574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.540574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.540574 (E_RNA) where: Base-Base interactions energy: -68.902 where: short stacking energy: -61.669 Base-Backbone interact. energy: -0.693 local terms energy: -104.946197 where: bonds (distance) C4'-P energy: -25.550 bonds (distance) P-C4' energy: -32.041 flat angles C4'-P-C4' energy: -23.485 flat angles P-C4'-P energy: -24.599 tors. eta vs tors. theta energy: 0.730 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: 1, replica: 5 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -653.940993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.940993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.940993 (E_RNA) where: Base-Base interactions energy: -453.104 where: short stacking energy: -186.905 Base-Backbone interact. energy: 0.742 local terms energy: -201.579084 where: bonds (distance) C4'-P energy: -39.724 bonds (distance) P-C4' energy: -38.239 flat angles C4'-P-C4' energy: -38.209 flat angles P-C4'-P energy: -28.458 tors. eta vs tors. theta energy: -56.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -641.780471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.780471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.780471 (E_RNA) where: Base-Base interactions energy: -449.966 where: short stacking energy: -192.159 Base-Backbone interact. energy: -0.800 local terms energy: -191.014855 where: bonds (distance) C4'-P energy: -33.351 bonds (distance) P-C4' energy: -37.877 flat angles C4'-P-C4' energy: -41.670 flat angles P-C4'-P energy: -24.477 tors. eta vs tors. theta energy: -53.639 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: 2 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -610.355683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.355683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.355683 (E_RNA) where: Base-Base interactions energy: -414.382 where: short stacking energy: -166.726 Base-Backbone interact. energy: 0.045 local terms energy: -196.018260 where: bonds (distance) C4'-P energy: -42.851 bonds (distance) P-C4' energy: -39.681 flat angles C4'-P-C4' energy: -35.210 flat angles P-C4'-P energy: -28.875 tors. eta vs tors. theta energy: -49.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -548.602892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.602892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.602892 (E_RNA) where: Base-Base interactions energy: -371.133 where: short stacking energy: -153.763 Base-Backbone interact. energy: -1.245 local terms energy: -176.224155 where: bonds (distance) C4'-P energy: -31.506 bonds (distance) P-C4' energy: -35.878 flat angles C4'-P-C4' energy: -37.365 flat angles P-C4'-P energy: -25.592 tors. eta vs tors. theta energy: -45.884 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: 5, replica: 10 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -564.578026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.578026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.578026 (E_RNA) where: Base-Base interactions energy: -378.361 where: short stacking energy: -169.943 Base-Backbone interact. energy: -0.670 local terms energy: -185.547394 where: bonds (distance) C4'-P energy: -36.034 bonds (distance) P-C4' energy: -36.472 flat angles C4'-P-C4' energy: -34.641 flat angles P-C4'-P energy: -31.905 tors. eta vs tors. theta energy: -46.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -547.452671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.452671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.452671 (E_RNA) where: Base-Base interactions energy: -373.303 where: short stacking energy: -159.322 Base-Backbone interact. energy: -1.420 local terms energy: -172.729807 where: bonds (distance) C4'-P energy: -27.108 bonds (distance) P-C4' energy: -28.721 flat angles C4'-P-C4' energy: -42.577 flat angles P-C4'-P energy: -25.274 tors. eta vs tors. theta energy: -49.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -435.607315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.607315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.607315 (E_RNA) where: Base-Base interactions energy: -293.148 where: short stacking energy: -124.043 Base-Backbone interact. energy: -1.292 local terms energy: -141.166493 where: bonds (distance) C4'-P energy: -24.503 bonds (distance) P-C4' energy: -32.674 flat angles C4'-P-C4' energy: -35.225 flat angles P-C4'-P energy: -19.149 tors. eta vs tors. theta energy: -29.615 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: 9 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -356.273390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.273390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.273390 (E_RNA) where: Base-Base interactions energy: -218.861 where: short stacking energy: -108.082 Base-Backbone interact. energy: 3.092 local terms energy: -140.504759 where: bonds (distance) C4'-P energy: -35.191 bonds (distance) P-C4' energy: -30.401 flat angles C4'-P-C4' energy: -31.423 flat angles P-C4'-P energy: -19.660 tors. eta vs tors. theta energy: -23.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -291.057871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.057871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.057871 (E_RNA) where: Base-Base interactions energy: -169.588 where: short stacking energy: -83.807 Base-Backbone interact. energy: 0.783 local terms energy: -122.252975 where: bonds (distance) C4'-P energy: -22.933 bonds (distance) P-C4' energy: -33.751 flat angles C4'-P-C4' energy: -29.733 flat angles P-C4'-P energy: -25.464 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: 10, replica: 1 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -179.968417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.968417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.968417 (E_RNA) where: Base-Base interactions energy: -68.548 where: short stacking energy: -64.933 Base-Backbone interact. energy: -0.657 local terms energy: -110.763459 where: bonds (distance) C4'-P energy: -28.555 bonds (distance) P-C4' energy: -31.665 flat angles C4'-P-C4' energy: -27.616 flat angles P-C4'-P energy: -17.055 tors. eta vs tors. theta energy: -5.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -658.558500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.558500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.558500 (E_RNA) where: Base-Base interactions energy: -453.009 where: short stacking energy: -184.627 Base-Backbone interact. energy: -0.704 local terms energy: -204.846017 where: bonds (distance) C4'-P energy: -37.846 bonds (distance) P-C4' energy: -38.281 flat angles C4'-P-C4' energy: -38.017 flat angles P-C4'-P energy: -32.474 tors. eta vs tors. theta energy: -58.228 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: 3 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -643.546267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.546267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.546267 (E_RNA) where: Base-Base interactions energy: -453.192 where: short stacking energy: -181.904 Base-Backbone interact. energy: -1.130 local terms energy: -189.224647 where: bonds (distance) C4'-P energy: -37.597 bonds (distance) P-C4' energy: -36.732 flat angles C4'-P-C4' energy: -34.695 flat angles P-C4'-P energy: -30.748 tors. eta vs tors. theta energy: -49.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -605.612707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.612707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.612707 (E_RNA) where: Base-Base interactions energy: -424.541 where: short stacking energy: -176.467 Base-Backbone interact. energy: 0.144 local terms energy: -181.215141 where: bonds (distance) C4'-P energy: -34.718 bonds (distance) P-C4' energy: -40.312 flat angles C4'-P-C4' energy: -40.541 flat angles P-C4'-P energy: -22.737 tors. eta vs tors. theta energy: -42.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -547.784358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.784358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.784358 (E_RNA) where: Base-Base interactions energy: -381.967 where: short stacking energy: -153.683 Base-Backbone interact. energy: -0.253 local terms energy: -165.564229 where: bonds (distance) C4'-P energy: -36.390 bonds (distance) P-C4' energy: -30.813 flat angles C4'-P-C4' energy: -42.295 flat angles P-C4'-P energy: -13.173 tors. eta vs tors. theta energy: -42.893 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: 5, replica: 4 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -509.991007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.991007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.991007 (E_RNA) where: Base-Base interactions energy: -333.388 where: short stacking energy: -134.783 Base-Backbone interact. energy: 0.248 local terms energy: -176.850265 where: bonds (distance) C4'-P energy: -35.949 bonds (distance) P-C4' energy: -35.415 flat angles C4'-P-C4' energy: -36.155 flat angles P-C4'-P energy: -27.503 tors. eta vs tors. theta energy: -41.829 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: 7 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -507.364034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.364034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.364034 (E_RNA) where: Base-Base interactions energy: -334.385 where: short stacking energy: -140.283 Base-Backbone interact. energy: -1.150 local terms energy: -171.828307 where: bonds (distance) C4'-P energy: -42.502 bonds (distance) P-C4' energy: -25.765 flat angles C4'-P-C4' energy: -37.218 flat angles P-C4'-P energy: -28.354 tors. eta vs tors. theta energy: -37.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -447.848660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.848660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.848660 (E_RNA) where: Base-Base interactions energy: -302.952 where: short stacking energy: -137.113 Base-Backbone interact. energy: 0.331 local terms energy: -145.228205 where: bonds (distance) C4'-P energy: -27.963 bonds (distance) P-C4' energy: -32.916 flat angles C4'-P-C4' energy: -42.964 flat angles P-C4'-P energy: -17.192 tors. eta vs tors. theta energy: -24.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -339.261970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.261970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.261970 (E_RNA) where: Base-Base interactions energy: -206.807 where: short stacking energy: -100.812 Base-Backbone interact. energy: -0.540 local terms energy: -131.915219 where: bonds (distance) C4'-P energy: -27.033 bonds (distance) P-C4' energy: -33.014 flat angles C4'-P-C4' energy: -32.905 flat angles P-C4'-P energy: -16.419 tors. eta vs tors. theta energy: -22.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -267.020846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.020846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.020846 (E_RNA) where: Base-Base interactions energy: -144.770 where: short stacking energy: -85.279 Base-Backbone interact. energy: 0.231 local terms energy: -122.481240 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -37.254 flat angles C4'-P-C4' energy: -26.962 flat angles P-C4'-P energy: -22.446 tors. eta vs tors. theta energy: -10.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -199.399385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.399385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.399385 (E_RNA) where: Base-Base interactions energy: -78.410 where: short stacking energy: -62.064 Base-Backbone interact. energy: -0.630 local terms energy: -120.359694 where: bonds (distance) C4'-P energy: -35.653 bonds (distance) P-C4' energy: -30.185 flat angles C4'-P-C4' energy: -37.152 flat angles P-C4'-P energy: -14.798 tors. eta vs tors. theta energy: -2.571 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: 1, replica: 5 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -654.175638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.175638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.175638 (E_RNA) where: Base-Base interactions energy: -453.280 where: short stacking energy: -179.145 Base-Backbone interact. energy: -1.062 local terms energy: -199.833441 where: bonds (distance) C4'-P energy: -41.432 bonds (distance) P-C4' energy: -37.970 flat angles C4'-P-C4' energy: -41.941 flat angles P-C4'-P energy: -25.254 tors. eta vs tors. theta energy: -53.237 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: 2, replica: 3 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -639.503278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.503278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.503278 (E_RNA) where: Base-Base interactions energy: -450.252 where: short stacking energy: -192.871 Base-Backbone interact. energy: -1.027 local terms energy: -188.223836 where: bonds (distance) C4'-P energy: -35.714 bonds (distance) P-C4' energy: -32.025 flat angles C4'-P-C4' energy: -39.921 flat angles P-C4'-P energy: -28.006 tors. eta vs tors. theta energy: -52.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -618.405682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.405682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.405682 (E_RNA) where: Base-Base interactions energy: -438.155 where: short stacking energy: -173.843 Base-Backbone interact. energy: 3.139 local terms energy: -183.389287 where: bonds (distance) C4'-P energy: -32.938 bonds (distance) P-C4' energy: -37.976 flat angles C4'-P-C4' energy: -39.848 flat angles P-C4'-P energy: -25.444 tors. eta vs tors. theta energy: -47.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -580.797314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.797314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.797314 (E_RNA) where: Base-Base interactions energy: -384.058 where: short stacking energy: -172.957 Base-Backbone interact. energy: 0.645 local terms energy: -197.384607 where: bonds (distance) C4'-P energy: -34.851 bonds (distance) P-C4' energy: -35.860 flat angles C4'-P-C4' energy: -42.315 flat angles P-C4'-P energy: -32.456 tors. eta vs tors. theta energy: -51.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -517.560539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.560539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.560539 (E_RNA) where: Base-Base interactions energy: -356.191 where: short stacking energy: -151.234 Base-Backbone interact. energy: -1.876 local terms energy: -159.493502 where: bonds (distance) C4'-P energy: -31.298 bonds (distance) P-C4' energy: -28.579 flat angles C4'-P-C4' energy: -33.657 flat angles P-C4'-P energy: -24.518 tors. eta vs tors. theta energy: -41.441 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: 4 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -496.116039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.116039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.116039 (E_RNA) where: Base-Base interactions energy: -343.252 where: short stacking energy: -132.789 Base-Backbone interact. energy: 1.703 local terms energy: -154.567026 where: bonds (distance) C4'-P energy: -32.111 bonds (distance) P-C4' energy: -38.037 flat angles C4'-P-C4' energy: -34.094 flat angles P-C4'-P energy: -17.558 tors. eta vs tors. theta energy: -32.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -432.833621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.833621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.833621 (E_RNA) where: Base-Base interactions energy: -301.621 where: short stacking energy: -132.097 Base-Backbone interact. energy: 3.162 local terms energy: -134.374158 where: bonds (distance) C4'-P energy: -28.338 bonds (distance) P-C4' energy: -34.219 flat angles C4'-P-C4' energy: -31.084 flat angles P-C4'-P energy: -15.398 tors. eta vs tors. theta energy: -25.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -384.127481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.127481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.127481 (E_RNA) where: Base-Base interactions energy: -237.946 where: short stacking energy: -112.158 Base-Backbone interact. energy: 0.137 local terms energy: -146.317952 where: bonds (distance) C4'-P energy: -37.054 bonds (distance) P-C4' energy: -31.845 flat angles C4'-P-C4' energy: -34.593 flat angles P-C4'-P energy: -16.842 tors. eta vs tors. theta energy: -25.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -311.499053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.499053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.499053 (E_RNA) where: Base-Base interactions energy: -173.533 where: short stacking energy: -93.688 Base-Backbone interact. energy: -1.123 local terms energy: -136.843715 where: bonds (distance) C4'-P energy: -33.795 bonds (distance) P-C4' energy: -33.650 flat angles C4'-P-C4' energy: -31.673 flat angles P-C4'-P energy: -21.441 tors. eta vs tors. theta energy: -16.284 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: 1 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -166.701090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.701090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.701090 (E_RNA) where: Base-Base interactions energy: -63.081 where: short stacking energy: -57.474 Base-Backbone interact. energy: 1.806 local terms energy: -105.426711 where: bonds (distance) C4'-P energy: -29.296 bonds (distance) P-C4' energy: -32.428 flat angles C4'-P-C4' energy: -27.234 flat angles P-C4'-P energy: -15.413 tors. eta vs tors. theta energy: -1.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -670.280487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.280487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.280487 (E_RNA) where: Base-Base interactions energy: -473.015 where: short stacking energy: -189.037 Base-Backbone interact. energy: -0.740 local terms energy: -196.524997 where: bonds (distance) C4'-P energy: -31.172 bonds (distance) P-C4' energy: -36.970 flat angles C4'-P-C4' energy: -45.834 flat angles P-C4'-P energy: -24.479 tors. eta vs tors. theta energy: -58.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -651.588432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.588432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.588432 (E_RNA) where: Base-Base interactions energy: -456.226 where: short stacking energy: -190.470 Base-Backbone interact. energy: -1.106 local terms energy: -194.256782 where: bonds (distance) C4'-P energy: -32.779 bonds (distance) P-C4' energy: -37.825 flat angles C4'-P-C4' energy: -41.000 flat angles P-C4'-P energy: -29.294 tors. eta vs tors. theta energy: -53.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -592.802388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.802388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.802388 (E_RNA) where: Base-Base interactions energy: -413.662 where: short stacking energy: -169.074 Base-Backbone interact. energy: 0.932 local terms energy: -180.072440 where: bonds (distance) C4'-P energy: -34.395 bonds (distance) P-C4' energy: -34.841 flat angles C4'-P-C4' energy: -43.145 flat angles P-C4'-P energy: -25.584 tors. eta vs tors. theta energy: -42.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -539.501054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.501054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.501054 (E_RNA) where: Base-Base interactions energy: -365.694 where: short stacking energy: -160.720 Base-Backbone interact. energy: -0.157 local terms energy: -173.649873 where: bonds (distance) C4'-P energy: -30.667 bonds (distance) P-C4' energy: -33.638 flat angles C4'-P-C4' energy: -37.164 flat angles P-C4'-P energy: -27.764 tors. eta vs tors. theta energy: -44.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -546.270017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.270017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.270017 (E_RNA) where: Base-Base interactions energy: -363.058 where: short stacking energy: -153.478 Base-Backbone interact. energy: -1.131 local terms energy: -182.081518 where: bonds (distance) C4'-P energy: -40.237 bonds (distance) P-C4' energy: -37.106 flat angles C4'-P-C4' energy: -36.934 flat angles P-C4'-P energy: -21.081 tors. eta vs tors. theta energy: -46.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -509.188246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.188246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.188246 (E_RNA) where: Base-Base interactions energy: -353.689 where: short stacking energy: -130.145 Base-Backbone interact. energy: -0.065 local terms energy: -155.434832 where: bonds (distance) C4'-P energy: -34.456 bonds (distance) P-C4' energy: -37.146 flat angles C4'-P-C4' energy: -31.710 flat angles P-C4'-P energy: -17.403 tors. eta vs tors. theta energy: -34.720 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: 7, replica: 6 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -422.533160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.533160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.533160 (E_RNA) where: Base-Base interactions energy: -288.637 where: short stacking energy: -136.045 Base-Backbone interact. energy: 0.487 local terms energy: -134.383469 where: bonds (distance) C4'-P energy: -13.106 bonds (distance) P-C4' energy: -32.255 flat angles C4'-P-C4' energy: -33.304 flat angles P-C4'-P energy: -25.102 tors. eta vs tors. theta energy: -30.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -360.498934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.498934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.498934 (E_RNA) where: Base-Base interactions energy: -209.156 where: short stacking energy: -103.044 Base-Backbone interact. energy: 0.904 local terms energy: -152.247678 where: bonds (distance) C4'-P energy: -35.589 bonds (distance) P-C4' energy: -28.323 flat angles C4'-P-C4' energy: -37.857 flat angles P-C4'-P energy: -22.179 tors. eta vs tors. theta energy: -28.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -297.345388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.345388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.345388 (E_RNA) where: Base-Base interactions energy: -161.078 where: short stacking energy: -97.432 Base-Backbone interact. energy: -0.451 local terms energy: -135.816192 where: bonds (distance) C4'-P energy: -27.266 bonds (distance) P-C4' energy: -33.749 flat angles C4'-P-C4' energy: -33.997 flat angles P-C4'-P energy: -19.048 tors. eta vs tors. theta energy: -21.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -197.106680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.106680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.106680 (E_RNA) where: Base-Base interactions energy: -77.044 where: short stacking energy: -68.606 Base-Backbone interact. energy: 0.827 local terms energy: -120.890399 where: bonds (distance) C4'-P energy: -33.372 bonds (distance) P-C4' energy: -33.796 flat angles C4'-P-C4' energy: -24.078 flat angles P-C4'-P energy: -17.553 tors. eta vs tors. theta energy: -12.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -646.431541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.431541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.431541 (E_RNA) where: Base-Base interactions energy: -452.754 where: short stacking energy: -184.888 Base-Backbone interact. energy: -1.338 local terms energy: -192.339024 where: bonds (distance) C4'-P energy: -31.381 bonds (distance) P-C4' energy: -41.735 flat angles C4'-P-C4' energy: -38.258 flat angles P-C4'-P energy: -24.902 tors. eta vs tors. theta energy: -56.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -653.661596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.661596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.661596 (E_RNA) where: Base-Base interactions energy: -448.859 where: short stacking energy: -189.518 Base-Backbone interact. energy: 1.101 local terms energy: -205.903267 where: bonds (distance) C4'-P energy: -37.458 bonds (distance) P-C4' energy: -39.509 flat angles C4'-P-C4' energy: -43.273 flat angles P-C4'-P energy: -26.677 tors. eta vs tors. theta energy: -58.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -600.095643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.095643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.095643 (E_RNA) where: Base-Base interactions energy: -430.777 where: short stacking energy: -159.942 Base-Backbone interact. energy: 1.613 local terms energy: -170.932467 where: bonds (distance) C4'-P energy: -29.627 bonds (distance) P-C4' energy: -33.979 flat angles C4'-P-C4' energy: -44.174 flat angles P-C4'-P energy: -21.061 tors. eta vs tors. theta energy: -42.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -556.724329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.724329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.724329 (E_RNA) where: Base-Base interactions energy: -380.972 where: short stacking energy: -151.287 Base-Backbone interact. energy: 0.772 local terms energy: -176.524910 where: bonds (distance) C4'-P energy: -24.856 bonds (distance) P-C4' energy: -33.379 flat angles C4'-P-C4' energy: -45.496 flat angles P-C4'-P energy: -27.159 tors. eta vs tors. theta energy: -45.634 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: 4 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -540.601543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.601543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.601543 (E_RNA) where: Base-Base interactions energy: -366.673 where: short stacking energy: -145.902 Base-Backbone interact. energy: 1.216 local terms energy: -175.144882 where: bonds (distance) C4'-P energy: -37.237 bonds (distance) P-C4' energy: -39.374 flat angles C4'-P-C4' energy: -37.632 flat angles P-C4'-P energy: -25.297 tors. eta vs tors. theta energy: -35.605 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: 252 Temperature: 1.150000 Total energy: -508.076098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.076098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.076098 (E_RNA) where: Base-Base interactions energy: -340.011 where: short stacking energy: -147.157 Base-Backbone interact. energy: 0.468 local terms energy: -168.533088 where: bonds (distance) C4'-P energy: -33.549 bonds (distance) P-C4' energy: -34.335 flat angles C4'-P-C4' energy: -33.713 flat angles P-C4'-P energy: -18.644 tors. eta vs tors. theta energy: -48.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -447.333445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.333445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.333445 (E_RNA) where: Base-Base interactions energy: -289.344 where: short stacking energy: -138.508 Base-Backbone interact. energy: -0.790 local terms energy: -157.199706 where: bonds (distance) C4'-P energy: -25.776 bonds (distance) P-C4' energy: -39.924 flat angles C4'-P-C4' energy: -36.873 flat angles P-C4'-P energy: -20.463 tors. eta vs tors. theta energy: -34.163 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: 8, replica: 9 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -380.160604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.160604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.160604 (E_RNA) where: Base-Base interactions energy: -232.244 where: short stacking energy: -98.770 Base-Backbone interact. energy: -0.087 local terms energy: -147.829600 where: bonds (distance) C4'-P energy: -32.524 bonds (distance) P-C4' energy: -33.723 flat angles C4'-P-C4' energy: -36.362 flat angles P-C4'-P energy: -24.829 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: 9, replica: 8 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -309.196588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.196588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.196588 (E_RNA) where: Base-Base interactions energy: -177.913 where: short stacking energy: -84.230 Base-Backbone interact. energy: -0.882 local terms energy: -130.401921 where: bonds (distance) C4'-P energy: -31.841 bonds (distance) P-C4' energy: -34.541 flat angles C4'-P-C4' energy: -29.628 flat angles P-C4'-P energy: -22.691 tors. eta vs tors. theta energy: -11.700 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: 10, replica: 1 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -175.274132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.274132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.274132 (E_RNA) where: Base-Base interactions energy: -68.583 where: short stacking energy: -45.789 Base-Backbone interact. energy: -0.406 local terms energy: -106.285757 where: bonds (distance) C4'-P energy: -31.729 bonds (distance) P-C4' energy: -37.646 flat angles C4'-P-C4' energy: -25.829 flat angles P-C4'-P energy: -13.868 tors. eta vs tors. theta energy: 2.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -664.327893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.327893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.327893 (E_RNA) where: Base-Base interactions energy: -455.562 where: short stacking energy: -201.143 Base-Backbone interact. energy: -0.620 local terms energy: -208.145899 where: bonds (distance) C4'-P energy: -40.582 bonds (distance) P-C4' energy: -43.584 flat angles C4'-P-C4' energy: -42.199 flat angles P-C4'-P energy: -29.788 tors. eta vs tors. theta energy: -51.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -619.129926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.129926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.129926 (E_RNA) where: Base-Base interactions energy: -436.173 where: short stacking energy: -177.350 Base-Backbone interact. energy: 0.456 local terms energy: -183.413281 where: bonds (distance) C4'-P energy: -37.147 bonds (distance) P-C4' energy: -27.496 flat angles C4'-P-C4' energy: -41.153 flat angles P-C4'-P energy: -26.317 tors. eta vs tors. theta energy: -51.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -634.670674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.670674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.670674 (E_RNA) where: Base-Base interactions energy: -437.611 where: short stacking energy: -195.629 Base-Backbone interact. energy: 0.934 local terms energy: -197.993968 where: bonds (distance) C4'-P energy: -32.452 bonds (distance) P-C4' energy: -36.570 flat angles C4'-P-C4' energy: -46.746 flat angles P-C4'-P energy: -23.562 tors. eta vs tors. theta energy: -58.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -557.493381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.493381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.493381 (E_RNA) where: Base-Base interactions energy: -376.083 where: short stacking energy: -160.527 Base-Backbone interact. energy: -1.542 local terms energy: -179.868990 where: bonds (distance) C4'-P energy: -38.286 bonds (distance) P-C4' energy: -37.936 flat angles C4'-P-C4' energy: -36.001 flat angles P-C4'-P energy: -21.789 tors. eta vs tors. theta energy: -45.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -498.545435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.545435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.545435 (E_RNA) where: Base-Base interactions energy: -329.526 where: short stacking energy: -155.993 Base-Backbone interact. energy: 0.580 local terms energy: -169.600086 where: bonds (distance) C4'-P energy: -35.038 bonds (distance) P-C4' energy: -41.869 flat angles C4'-P-C4' energy: -32.423 flat angles P-C4'-P energy: -26.276 tors. eta vs tors. theta energy: -33.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -524.162276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.162276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.162276 (E_RNA) where: Base-Base interactions energy: -346.746 where: short stacking energy: -144.527 Base-Backbone interact. energy: -0.453 local terms energy: -176.963397 where: bonds (distance) C4'-P energy: -35.328 bonds (distance) P-C4' energy: -34.975 flat angles C4'-P-C4' energy: -38.336 flat angles P-C4'-P energy: -25.284 tors. eta vs tors. theta energy: -43.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -450.598905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.598905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.598905 (E_RNA) where: Base-Base interactions energy: -301.336 where: short stacking energy: -139.163 Base-Backbone interact. energy: -0.285 local terms energy: -148.977898 where: bonds (distance) C4'-P energy: -31.113 bonds (distance) P-C4' energy: -35.905 flat angles C4'-P-C4' energy: -36.352 flat angles P-C4'-P energy: -12.032 tors. eta vs tors. theta energy: -33.575 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: 9 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -354.755233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.755233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.755233 (E_RNA) where: Base-Base interactions energy: -216.511 where: short stacking energy: -108.950 Base-Backbone interact. energy: -0.862 local terms energy: -137.382629 where: bonds (distance) C4'-P energy: -32.437 bonds (distance) P-C4' energy: -36.237 flat angles C4'-P-C4' energy: -27.438 flat angles P-C4'-P energy: -20.789 tors. eta vs tors. theta energy: -20.481 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: 253 Temperature: 1.300000 Total energy: -305.388848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.388848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.388848 (E_RNA) where: Base-Base interactions energy: -174.005 where: short stacking energy: -82.148 Base-Backbone interact. energy: -0.392 local terms energy: -130.991501 where: bonds (distance) C4'-P energy: -25.457 bonds (distance) P-C4' energy: -36.695 flat angles C4'-P-C4' energy: -35.825 flat angles P-C4'-P energy: -23.159 tors. eta vs tors. theta energy: -9.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -165.055453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.055453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.055453 (E_RNA) where: Base-Base interactions energy: -71.918 where: short stacking energy: -68.671 Base-Backbone interact. energy: -0.489 local terms energy: -92.648171 where: bonds (distance) C4'-P energy: -22.969 bonds (distance) P-C4' energy: -40.103 flat angles C4'-P-C4' energy: -18.069 flat angles P-C4'-P energy: -12.372 tors. eta vs tors. theta energy: 0.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -659.756836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.756836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.756836 (E_RNA) where: Base-Base interactions energy: -459.551 where: short stacking energy: -197.217 Base-Backbone interact. energy: -0.007 local terms energy: -200.198945 where: bonds (distance) C4'-P energy: -37.742 bonds (distance) P-C4' energy: -36.350 flat angles C4'-P-C4' energy: -44.712 flat angles P-C4'-P energy: -31.968 tors. eta vs tors. theta energy: -49.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -615.713826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.713826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.713826 (E_RNA) where: Base-Base interactions energy: -434.379 where: short stacking energy: -170.410 Base-Backbone interact. energy: -2.235 local terms energy: -179.099424 where: bonds (distance) C4'-P energy: -31.413 bonds (distance) P-C4' energy: -38.447 flat angles C4'-P-C4' energy: -34.514 flat angles P-C4'-P energy: -28.894 tors. eta vs tors. theta energy: -45.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -574.343120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.343120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.343120 (E_RNA) where: Base-Base interactions energy: -401.729 where: short stacking energy: -167.146 Base-Backbone interact. energy: -0.897 local terms energy: -171.717516 where: bonds (distance) C4'-P energy: -30.132 bonds (distance) P-C4' energy: -31.714 flat angles C4'-P-C4' energy: -40.661 flat angles P-C4'-P energy: -27.032 tors. eta vs tors. theta energy: -42.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -597.714363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.714363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.714363 (E_RNA) where: Base-Base interactions energy: -410.585 where: short stacking energy: -174.718 Base-Backbone interact. energy: -0.336 local terms energy: -186.793059 where: bonds (distance) C4'-P energy: -43.574 bonds (distance) P-C4' energy: -29.955 flat angles C4'-P-C4' energy: -40.112 flat angles P-C4'-P energy: -23.240 tors. eta vs tors. theta energy: -49.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -560.135731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.135731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.135731 (E_RNA) where: Base-Base interactions energy: -374.582 where: short stacking energy: -171.505 Base-Backbone interact. energy: -0.229 local terms energy: -185.324475 where: bonds (distance) C4'-P energy: -32.474 bonds (distance) P-C4' energy: -38.196 flat angles C4'-P-C4' energy: -41.087 flat angles P-C4'-P energy: -24.645 tors. eta vs tors. theta energy: -48.923 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: 254 Temperature: 1.150000 Total energy: -473.182793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.182793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.182793 (E_RNA) where: Base-Base interactions energy: -305.330 where: short stacking energy: -126.540 Base-Backbone interact. energy: -1.292 local terms energy: -166.560110 where: bonds (distance) C4'-P energy: -41.172 bonds (distance) P-C4' energy: -39.633 flat angles C4'-P-C4' energy: -32.492 flat angles P-C4'-P energy: -25.892 tors. eta vs tors. theta energy: -27.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -426.512805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.512805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.512805 (E_RNA) where: Base-Base interactions energy: -266.107 where: short stacking energy: -124.671 Base-Backbone interact. energy: 0.591 local terms energy: -160.996708 where: bonds (distance) C4'-P energy: -42.007 bonds (distance) P-C4' energy: -32.451 flat angles C4'-P-C4' energy: -34.756 flat angles P-C4'-P energy: -26.192 tors. eta vs tors. theta energy: -25.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -352.705436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.705436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.705436 (E_RNA) where: Base-Base interactions energy: -215.966 where: short stacking energy: -95.354 Base-Backbone interact. energy: -0.804 local terms energy: -135.935229 where: bonds (distance) C4'-P energy: -31.854 bonds (distance) P-C4' energy: -31.478 flat angles C4'-P-C4' energy: -36.039 flat angles P-C4'-P energy: -21.428 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: 9, replica: 8 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -313.902746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.902746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.902746 (E_RNA) where: Base-Base interactions energy: -171.642 where: short stacking energy: -83.619 Base-Backbone interact. energy: 2.664 local terms energy: -144.925252 where: bonds (distance) C4'-P energy: -31.609 bonds (distance) P-C4' energy: -41.616 flat angles C4'-P-C4' energy: -33.272 flat angles P-C4'-P energy: -20.816 tors. eta vs tors. theta energy: -17.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -161.104440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.104440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.104440 (E_RNA) where: Base-Base interactions energy: -61.523 where: short stacking energy: -55.186 Base-Backbone interact. energy: 0.236 local terms energy: -99.817135 where: bonds (distance) C4'-P energy: -30.136 bonds (distance) P-C4' energy: -29.350 flat angles C4'-P-C4' energy: -28.348 flat angles P-C4'-P energy: -15.826 tors. eta vs tors. theta energy: 3.842 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: 1, replica: 3 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -659.939647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.939647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.939647 (E_RNA) where: Base-Base interactions energy: -470.620 where: short stacking energy: -200.910 Base-Backbone interact. energy: -0.826 local terms energy: -188.493599 where: bonds (distance) C4'-P energy: -34.596 bonds (distance) P-C4' energy: -33.632 flat angles C4'-P-C4' energy: -43.625 flat angles P-C4'-P energy: -23.367 tors. eta vs tors. theta energy: -53.274 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: 2 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -608.466781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.466781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.466781 (E_RNA) where: Base-Base interactions energy: -428.488 where: short stacking energy: -171.681 Base-Backbone interact. energy: -1.350 local terms energy: -178.628863 where: bonds (distance) C4'-P energy: -32.567 bonds (distance) P-C4' energy: -32.143 flat angles C4'-P-C4' energy: -38.942 flat angles P-C4'-P energy: -25.956 tors. eta vs tors. theta energy: -49.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -579.656888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.656888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.656888 (E_RNA) where: Base-Base interactions energy: -394.529 where: short stacking energy: -157.143 Base-Backbone interact. energy: 0.033 local terms energy: -185.161009 where: bonds (distance) C4'-P energy: -30.097 bonds (distance) P-C4' energy: -40.081 flat angles C4'-P-C4' energy: -42.393 flat angles P-C4'-P energy: -26.683 tors. eta vs tors. theta energy: -45.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -595.782680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.782680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.782680 (E_RNA) where: Base-Base interactions energy: -409.996 where: short stacking energy: -176.346 Base-Backbone interact. energy: 1.473 local terms energy: -187.259162 where: bonds (distance) C4'-P energy: -40.619 bonds (distance) P-C4' energy: -38.843 flat angles C4'-P-C4' energy: -37.557 flat angles P-C4'-P energy: -19.468 tors. eta vs tors. theta energy: -50.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -566.297290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.297290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.297290 (E_RNA) where: Base-Base interactions energy: -386.552 where: short stacking energy: -168.621 Base-Backbone interact. energy: -0.187 local terms energy: -179.558838 where: bonds (distance) C4'-P energy: -30.069 bonds (distance) P-C4' energy: -34.419 flat angles C4'-P-C4' energy: -39.715 flat angles P-C4'-P energy: -28.131 tors. eta vs tors. theta energy: -47.224 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: 4 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -499.390034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.390034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.390034 (E_RNA) where: Base-Base interactions energy: -327.036 where: short stacking energy: -145.031 Base-Backbone interact. energy: -1.062 local terms energy: -171.292552 where: bonds (distance) C4'-P energy: -37.442 bonds (distance) P-C4' energy: -43.483 flat angles C4'-P-C4' energy: -26.739 flat angles P-C4'-P energy: -24.859 tors. eta vs tors. theta energy: -38.769 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: 7, replica: 6 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -411.383842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.383842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.383842 (E_RNA) where: Base-Base interactions energy: -267.863 where: short stacking energy: -120.455 Base-Backbone interact. energy: 1.982 local terms energy: -145.502944 where: bonds (distance) C4'-P energy: -34.792 bonds (distance) P-C4' energy: -32.343 flat angles C4'-P-C4' energy: -32.874 flat angles P-C4'-P energy: -26.082 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: 8, replica: 8 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -299.947730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.947730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.947730 (E_RNA) where: Base-Base interactions energy: -177.635 where: short stacking energy: -91.009 Base-Backbone interact. energy: -0.699 local terms energy: -121.613097 where: bonds (distance) C4'-P energy: -25.037 bonds (distance) P-C4' energy: -31.172 flat angles C4'-P-C4' energy: -28.621 flat angles P-C4'-P energy: -25.884 tors. eta vs tors. theta energy: -10.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -363.684389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.684389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.684389 (E_RNA) where: Base-Base interactions energy: -232.502 where: short stacking energy: -101.670 Base-Backbone interact. energy: -0.230 local terms energy: -130.952847 where: bonds (distance) C4'-P energy: -21.923 bonds (distance) P-C4' energy: -38.057 flat angles C4'-P-C4' energy: -35.075 flat angles P-C4'-P energy: -12.696 tors. eta vs tors. theta energy: -23.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -177.793210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.793210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.793210 (E_RNA) where: Base-Base interactions energy: -79.944 where: short stacking energy: -51.627 Base-Backbone interact. energy: -0.594 local terms energy: -97.255328 where: bonds (distance) C4'-P energy: -25.442 bonds (distance) P-C4' energy: -33.392 flat angles C4'-P-C4' energy: -23.020 flat angles P-C4'-P energy: -17.781 tors. eta vs tors. theta energy: 2.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -634.993787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.993787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.993787 (E_RNA) where: Base-Base interactions energy: -435.955 where: short stacking energy: -169.898 Base-Backbone interact. energy: 0.097 local terms energy: -199.134973 where: bonds (distance) C4'-P energy: -35.535 bonds (distance) P-C4' energy: -41.646 flat angles C4'-P-C4' energy: -42.809 flat angles P-C4'-P energy: -29.418 tors. eta vs tors. theta energy: -49.726 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: 3 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -638.490266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.490266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.490266 (E_RNA) where: Base-Base interactions energy: -453.000 where: short stacking energy: -193.037 Base-Backbone interact. energy: -0.247 local terms energy: -185.243079 where: bonds (distance) C4'-P energy: -30.863 bonds (distance) P-C4' energy: -34.636 flat angles C4'-P-C4' energy: -34.149 flat angles P-C4'-P energy: -29.379 tors. eta vs tors. theta energy: -56.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -607.630094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.630094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.630094 (E_RNA) where: Base-Base interactions energy: -412.868 where: short stacking energy: -170.237 Base-Backbone interact. energy: -0.332 local terms energy: -194.430571 where: bonds (distance) C4'-P energy: -33.544 bonds (distance) P-C4' energy: -41.433 flat angles C4'-P-C4' energy: -40.965 flat angles P-C4'-P energy: -28.924 tors. eta vs tors. theta energy: -49.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -595.573036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.573036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.573036 (E_RNA) where: Base-Base interactions energy: -400.593 where: short stacking energy: -160.445 Base-Backbone interact. energy: 0.536 local terms energy: -195.516197 where: bonds (distance) C4'-P energy: -38.563 bonds (distance) P-C4' energy: -39.822 flat angles C4'-P-C4' energy: -39.136 flat angles P-C4'-P energy: -31.006 tors. eta vs tors. theta energy: -46.990 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: 10 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -580.478815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.478815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.478815 (E_RNA) where: Base-Base interactions energy: -404.980 where: short stacking energy: -171.408 Base-Backbone interact. energy: -0.767 local terms energy: -174.731588 where: bonds (distance) C4'-P energy: -32.187 bonds (distance) P-C4' energy: -35.970 flat angles C4'-P-C4' energy: -34.226 flat angles P-C4'-P energy: -21.962 tors. eta vs tors. theta energy: -50.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -498.410442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.410442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.410442 (E_RNA) where: Base-Base interactions energy: -333.585 where: short stacking energy: -135.161 Base-Backbone interact. energy: -0.416 local terms energy: -164.409207 where: bonds (distance) C4'-P energy: -40.380 bonds (distance) P-C4' energy: -33.191 flat angles C4'-P-C4' energy: -37.333 flat angles P-C4'-P energy: -11.232 tors. eta vs tors. theta energy: -42.274 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: 7, replica: 8 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -378.873290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.873290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.873290 (E_RNA) where: Base-Base interactions energy: -251.447 where: short stacking energy: -118.101 Base-Backbone interact. energy: 1.866 local terms energy: -129.292165 where: bonds (distance) C4'-P energy: -30.326 bonds (distance) P-C4' energy: -30.477 flat angles C4'-P-C4' energy: -26.670 flat angles P-C4'-P energy: -18.362 tors. eta vs tors. theta energy: -23.457 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: 6 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -394.247839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.247839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.247839 (E_RNA) where: Base-Base interactions energy: -258.581 where: short stacking energy: -127.245 Base-Backbone interact. energy: -0.597 local terms energy: -135.069741 where: bonds (distance) C4'-P energy: -29.735 bonds (distance) P-C4' energy: -27.188 flat angles C4'-P-C4' energy: -37.917 flat angles P-C4'-P energy: -15.073 tors. eta vs tors. theta energy: -25.157 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: 9 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -345.247752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.247752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.247752 (E_RNA) where: Base-Base interactions energy: -222.129 where: short stacking energy: -87.773 Base-Backbone interact. energy: -0.451 local terms energy: -122.667004 where: bonds (distance) C4'-P energy: -31.072 bonds (distance) P-C4' energy: -28.488 flat angles C4'-P-C4' energy: -31.738 flat angles P-C4'-P energy: -18.936 tors. eta vs tors. theta energy: -12.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -167.068546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.068546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.068546 (E_RNA) where: Base-Base interactions energy: -52.779 where: short stacking energy: -44.866 Base-Backbone interact. energy: 1.589 local terms energy: -115.877897 where: bonds (distance) C4'-P energy: -33.406 bonds (distance) P-C4' energy: -24.735 flat angles C4'-P-C4' energy: -35.827 flat angles P-C4'-P energy: -16.206 tors. eta vs tors. theta energy: -5.705 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: 2 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -638.483034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.483034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.483034 (E_RNA) where: Base-Base interactions energy: -439.565 where: short stacking energy: -184.754 Base-Backbone interact. energy: -2.257 local terms energy: -196.660445 where: bonds (distance) C4'-P energy: -35.226 bonds (distance) P-C4' energy: -35.582 flat angles C4'-P-C4' energy: -45.581 flat angles P-C4'-P energy: -26.456 tors. eta vs tors. theta energy: -53.815 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: 257 Temperature: 0.950000 Total energy: -642.447530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.447530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.447530 (E_RNA) where: Base-Base interactions energy: -443.029 where: short stacking energy: -186.902 Base-Backbone interact. energy: -0.828 local terms energy: -198.590427 where: bonds (distance) C4'-P energy: -33.826 bonds (distance) P-C4' energy: -39.494 flat angles C4'-P-C4' energy: -36.496 flat angles P-C4'-P energy: -31.830 tors. eta vs tors. theta energy: -56.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -609.572856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.572856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.572856 (E_RNA) where: Base-Base interactions energy: -419.472 where: short stacking energy: -174.468 Base-Backbone interact. energy: 2.321 local terms energy: -192.421836 where: bonds (distance) C4'-P energy: -34.403 bonds (distance) P-C4' energy: -38.122 flat angles C4'-P-C4' energy: -39.611 flat angles P-C4'-P energy: -27.941 tors. eta vs tors. theta energy: -52.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -582.975718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.975718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.975718 (E_RNA) where: Base-Base interactions energy: -398.207 where: short stacking energy: -179.061 Base-Backbone interact. energy: -0.303 local terms energy: -184.465763 where: bonds (distance) C4'-P energy: -26.164 bonds (distance) P-C4' energy: -41.424 flat angles C4'-P-C4' energy: -36.326 flat angles P-C4'-P energy: -26.257 tors. eta vs tors. theta energy: -54.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -569.346822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.346822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.346822 (E_RNA) where: Base-Base interactions energy: -389.248 where: short stacking energy: -160.921 Base-Backbone interact. energy: -1.955 local terms energy: -178.144407 where: bonds (distance) C4'-P energy: -31.872 bonds (distance) P-C4' energy: -38.084 flat angles C4'-P-C4' energy: -33.992 flat angles P-C4'-P energy: -23.947 tors. eta vs tors. theta energy: -50.250 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: 6, replica: 4 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -476.466699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.466699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.466699 (E_RNA) where: Base-Base interactions energy: -316.036 where: short stacking energy: -126.558 Base-Backbone interact. energy: -1.243 local terms energy: -159.187602 where: bonds (distance) C4'-P energy: -28.525 bonds (distance) P-C4' energy: -34.086 flat angles C4'-P-C4' energy: -38.942 flat angles P-C4'-P energy: -23.902 tors. eta vs tors. theta energy: -33.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -407.618928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.618928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.618928 (E_RNA) where: Base-Base interactions energy: -261.537 where: short stacking energy: -129.393 Base-Backbone interact. energy: -0.685 local terms energy: -145.396492 where: bonds (distance) C4'-P energy: -29.674 bonds (distance) P-C4' energy: -33.253 flat angles C4'-P-C4' energy: -39.111 flat angles P-C4'-P energy: -17.645 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: 6 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -411.185115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.185115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.185115 (E_RNA) where: Base-Base interactions energy: -273.559 where: short stacking energy: -113.194 Base-Backbone interact. energy: -0.844 local terms energy: -136.782628 where: bonds (distance) C4'-P energy: -32.923 bonds (distance) P-C4' energy: -33.702 flat angles C4'-P-C4' energy: -29.644 flat angles P-C4'-P energy: -23.334 tors. eta vs tors. theta energy: -17.180 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: 9, replica: 9 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -344.039471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.039471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.039471 (E_RNA) where: Base-Base interactions energy: -215.961 where: short stacking energy: -111.112 Base-Backbone interact. energy: -0.150 local terms energy: -127.928251 where: bonds (distance) C4'-P energy: -34.849 bonds (distance) P-C4' energy: -24.850 flat angles C4'-P-C4' energy: -27.558 flat angles P-C4'-P energy: -18.858 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: 10, replica: 1 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -165.866025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.866025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.866025 (E_RNA) where: Base-Base interactions energy: -53.841 where: short stacking energy: -41.568 Base-Backbone interact. energy: -0.425 local terms energy: -111.600014 where: bonds (distance) C4'-P energy: -33.224 bonds (distance) P-C4' energy: -40.766 flat angles C4'-P-C4' energy: -16.626 flat angles P-C4'-P energy: -19.090 tors. eta vs tors. theta energy: -1.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -656.418313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.418313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.418313 (E_RNA) where: Base-Base interactions energy: -456.337 where: short stacking energy: -193.447 Base-Backbone interact. energy: 0.385 local terms energy: -200.465945 where: bonds (distance) C4'-P energy: -34.627 bonds (distance) P-C4' energy: -40.776 flat angles C4'-P-C4' energy: -42.184 flat angles P-C4'-P energy: -30.361 tors. eta vs tors. theta energy: -52.518 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: 2 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -623.542411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.542411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.542411 (E_RNA) where: Base-Base interactions energy: -429.985 where: short stacking energy: -183.766 Base-Backbone interact. energy: -1.211 local terms energy: -192.347159 where: bonds (distance) C4'-P energy: -34.785 bonds (distance) P-C4' energy: -34.852 flat angles C4'-P-C4' energy: -39.690 flat angles P-C4'-P energy: -28.504 tors. eta vs tors. theta energy: -54.517 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: 3, replica: 7 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -627.181620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.181620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.181620 (E_RNA) where: Base-Base interactions energy: -437.226 where: short stacking energy: -186.617 Base-Backbone interact. energy: -0.367 local terms energy: -189.588159 where: bonds (distance) C4'-P energy: -40.709 bonds (distance) P-C4' energy: -28.072 flat angles C4'-P-C4' energy: -34.777 flat angles P-C4'-P energy: -32.162 tors. eta vs tors. theta energy: -53.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -593.733639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.733639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.733639 (E_RNA) where: Base-Base interactions energy: -418.184 where: short stacking energy: -175.688 Base-Backbone interact. energy: 1.134 local terms energy: -176.683161 where: bonds (distance) C4'-P energy: -29.016 bonds (distance) P-C4' energy: -31.201 flat angles C4'-P-C4' energy: -42.782 flat angles P-C4'-P energy: -24.095 tors. eta vs tors. theta energy: -49.589 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: 4 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -488.693599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.693599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.693599 (E_RNA) where: Base-Base interactions energy: -323.888 where: short stacking energy: -142.147 Base-Backbone interact. energy: -3.400 local terms energy: -161.405439 where: bonds (distance) C4'-P energy: -35.834 bonds (distance) P-C4' energy: -32.370 flat angles C4'-P-C4' energy: -33.295 flat angles P-C4'-P energy: -29.134 tors. eta vs tors. theta energy: -30.772 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: 258 Temperature: 1.150000 Total energy: -571.973364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.973364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.973364 (E_RNA) where: Base-Base interactions energy: -409.827 where: short stacking energy: -158.239 Base-Backbone interact. energy: -1.713 local terms energy: -160.432675 where: bonds (distance) C4'-P energy: -29.899 bonds (distance) P-C4' energy: -34.479 flat angles C4'-P-C4' energy: -31.902 flat angles P-C4'-P energy: -15.954 tors. eta vs tors. theta energy: -48.199 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: 6 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -448.367769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.367769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.367769 (E_RNA) where: Base-Base interactions energy: -299.523 where: short stacking energy: -131.848 Base-Backbone interact. energy: 1.981 local terms energy: -150.825974 where: bonds (distance) C4'-P energy: -25.939 bonds (distance) P-C4' energy: -32.065 flat angles C4'-P-C4' energy: -36.687 flat angles P-C4'-P energy: -22.948 tors. eta vs tors. theta energy: -33.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -373.866952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.866952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.866952 (E_RNA) where: Base-Base interactions energy: -248.709 where: short stacking energy: -112.874 Base-Backbone interact. energy: -0.578 local terms energy: -124.579317 where: bonds (distance) C4'-P energy: -15.937 bonds (distance) P-C4' energy: -26.734 flat angles C4'-P-C4' energy: -35.008 flat angles P-C4'-P energy: -17.933 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: 9, replica: 9 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -333.839364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.839364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.839364 (E_RNA) where: Base-Base interactions energy: -190.621 where: short stacking energy: -81.186 Base-Backbone interact. energy: -0.271 local terms energy: -142.947832 where: bonds (distance) C4'-P energy: -34.683 bonds (distance) P-C4' energy: -36.001 flat angles C4'-P-C4' energy: -29.721 flat angles P-C4'-P energy: -26.825 tors. eta vs tors. theta energy: -15.719 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: 1 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -195.552243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.552243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.552243 (E_RNA) where: Base-Base interactions energy: -85.865 where: short stacking energy: -56.732 Base-Backbone interact. energy: -1.041 local terms energy: -108.645790 where: bonds (distance) C4'-P energy: -36.783 bonds (distance) P-C4' energy: -30.643 flat angles C4'-P-C4' energy: -29.647 flat angles P-C4'-P energy: -12.893 tors. eta vs tors. theta energy: 1.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -648.684621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.684621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.684621 (E_RNA) where: Base-Base interactions energy: -454.259 where: short stacking energy: -189.714 Base-Backbone interact. energy: -0.928 local terms energy: -193.497998 where: bonds (distance) C4'-P energy: -34.113 bonds (distance) P-C4' energy: -38.328 flat angles C4'-P-C4' energy: -44.912 flat angles P-C4'-P energy: -27.436 tors. eta vs tors. theta energy: -48.709 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: 2 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -634.431547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.431547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.431547 (E_RNA) where: Base-Base interactions energy: -440.654 where: short stacking energy: -192.159 Base-Backbone interact. energy: 0.915 local terms energy: -194.692791 where: bonds (distance) C4'-P energy: -40.207 bonds (distance) P-C4' energy: -36.064 flat angles C4'-P-C4' energy: -33.295 flat angles P-C4'-P energy: -28.292 tors. eta vs tors. theta energy: -56.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -642.799649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.799649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.799649 (E_RNA) where: Base-Base interactions energy: -442.032 where: short stacking energy: -204.688 Base-Backbone interact. energy: -0.833 local terms energy: -199.934674 where: bonds (distance) C4'-P energy: -35.875 bonds (distance) P-C4' energy: -28.779 flat angles C4'-P-C4' energy: -44.625 flat angles P-C4'-P energy: -29.923 tors. eta vs tors. theta energy: -60.734 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: 5 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -592.252883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.252883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.252883 (E_RNA) where: Base-Base interactions energy: -399.674 where: short stacking energy: -167.179 Base-Backbone interact. energy: -0.149 local terms energy: -192.429420 where: bonds (distance) C4'-P energy: -36.380 bonds (distance) P-C4' energy: -37.984 flat angles C4'-P-C4' energy: -42.494 flat angles P-C4'-P energy: -24.962 tors. eta vs tors. theta energy: -50.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -487.348658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.348658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.348658 (E_RNA) where: Base-Base interactions energy: -322.932 where: short stacking energy: -146.927 Base-Backbone interact. energy: -1.327 local terms energy: -163.089378 where: bonds (distance) C4'-P energy: -32.223 bonds (distance) P-C4' energy: -34.103 flat angles C4'-P-C4' energy: -28.285 flat angles P-C4'-P energy: -26.996 tors. eta vs tors. theta energy: -41.483 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: 6, replica: 10 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -574.897684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.897684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.897684 (E_RNA) where: Base-Base interactions energy: -400.516 where: short stacking energy: -164.136 Base-Backbone interact. energy: 0.924 local terms energy: -175.305767 where: bonds (distance) C4'-P energy: -27.455 bonds (distance) P-C4' energy: -38.093 flat angles C4'-P-C4' energy: -44.415 flat angles P-C4'-P energy: -18.717 tors. eta vs tors. theta energy: -46.625 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: 259 Temperature: 1.200000 Total energy: -436.484541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.484541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.484541 (E_RNA) where: Base-Base interactions energy: -290.531 where: short stacking energy: -131.707 Base-Backbone interact. energy: -0.399 local terms energy: -145.555033 where: bonds (distance) C4'-P energy: -30.720 bonds (distance) P-C4' energy: -30.712 flat angles C4'-P-C4' energy: -36.111 flat angles P-C4'-P energy: -17.658 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: 8, replica: 8 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -364.423696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.423696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.423696 (E_RNA) where: Base-Base interactions energy: -229.110 where: short stacking energy: -106.451 Base-Backbone interact. energy: -0.278 local terms energy: -135.035334 where: bonds (distance) C4'-P energy: -31.920 bonds (distance) P-C4' energy: -33.666 flat angles C4'-P-C4' energy: -34.038 flat angles P-C4'-P energy: -19.745 tors. eta vs tors. theta energy: -15.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -316.125079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.125079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.125079 (E_RNA) where: Base-Base interactions energy: -187.466 where: short stacking energy: -83.914 Base-Backbone interact. energy: -0.528 local terms energy: -128.130803 where: bonds (distance) C4'-P energy: -31.860 bonds (distance) P-C4' energy: -30.486 flat angles C4'-P-C4' energy: -30.242 flat angles P-C4'-P energy: -17.114 tors. eta vs tors. theta energy: -18.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -177.141560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.141560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.141560 (E_RNA) where: Base-Base interactions energy: -71.058 where: short stacking energy: -38.589 Base-Backbone interact. energy: 0.367 local terms energy: -106.450330 where: bonds (distance) C4'-P energy: -28.947 bonds (distance) P-C4' energy: -35.027 flat angles C4'-P-C4' energy: -27.110 flat angles P-C4'-P energy: -18.858 tors. eta vs tors. theta energy: 3.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -658.790374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.790374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.790374 (E_RNA) where: Base-Base interactions energy: -462.453 where: short stacking energy: -193.586 Base-Backbone interact. energy: -2.230 local terms energy: -194.106937 where: bonds (distance) C4'-P energy: -39.087 bonds (distance) P-C4' energy: -36.148 flat angles C4'-P-C4' energy: -40.505 flat angles P-C4'-P energy: -29.221 tors. eta vs tors. theta energy: -49.146 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: 2 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -624.646384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.646384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.646384 (E_RNA) where: Base-Base interactions energy: -427.325 where: short stacking energy: -179.166 Base-Backbone interact. energy: -2.153 local terms energy: -195.168300 where: bonds (distance) C4'-P energy: -41.458 bonds (distance) P-C4' energy: -32.183 flat angles C4'-P-C4' energy: -40.721 flat angles P-C4'-P energy: -32.274 tors. eta vs tors. theta energy: -48.532 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: 7 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -613.327457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.327457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.327457 (E_RNA) where: Base-Base interactions energy: -422.302 where: short stacking energy: -172.526 Base-Backbone interact. energy: -0.239 local terms energy: -190.787171 where: bonds (distance) C4'-P energy: -39.169 bonds (distance) P-C4' energy: -39.079 flat angles C4'-P-C4' energy: -35.778 flat angles P-C4'-P energy: -27.454 tors. eta vs tors. theta energy: -49.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -578.071112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.071112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.071112 (E_RNA) where: Base-Base interactions energy: -401.230 where: short stacking energy: -168.322 Base-Backbone interact. energy: 0.227 local terms energy: -177.067690 where: bonds (distance) C4'-P energy: -38.286 bonds (distance) P-C4' energy: -30.364 flat angles C4'-P-C4' energy: -39.314 flat angles P-C4'-P energy: -19.180 tors. eta vs tors. theta energy: -49.923 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: 10 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -582.756624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.756624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.756624 (E_RNA) where: Base-Base interactions energy: -412.330 where: short stacking energy: -161.981 Base-Backbone interact. energy: -0.564 local terms energy: -169.862595 where: bonds (distance) C4'-P energy: -40.420 bonds (distance) P-C4' energy: -34.341 flat angles C4'-P-C4' energy: -26.382 flat angles P-C4'-P energy: -23.678 tors. eta vs tors. theta energy: -45.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -460.260050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.260050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.260050 (E_RNA) where: Base-Base interactions energy: -307.001 where: short stacking energy: -135.106 Base-Backbone interact. energy: -1.843 local terms energy: -151.415345 where: bonds (distance) C4'-P energy: -25.213 bonds (distance) P-C4' energy: -30.333 flat angles C4'-P-C4' energy: -37.384 flat angles P-C4'-P energy: -28.572 tors. eta vs tors. theta energy: -29.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -360.873246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.873246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.873246 (E_RNA) where: Base-Base interactions energy: -239.263 where: short stacking energy: -103.541 Base-Backbone interact. energy: -0.410 local terms energy: -121.200107 where: bonds (distance) C4'-P energy: -25.291 bonds (distance) P-C4' energy: -31.750 flat angles C4'-P-C4' energy: -25.904 flat angles P-C4'-P energy: -19.985 tors. eta vs tors. theta energy: -18.270 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: 6 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -403.918807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.918807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.918807 (E_RNA) where: Base-Base interactions energy: -266.717 where: short stacking energy: -111.705 Base-Backbone interact. energy: -0.516 local terms energy: -136.686566 where: bonds (distance) C4'-P energy: -24.717 bonds (distance) P-C4' energy: -30.770 flat angles C4'-P-C4' energy: -29.839 flat angles P-C4'-P energy: -28.829 tors. eta vs tors. theta energy: -22.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -338.875727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.875727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.875727 (E_RNA) where: Base-Base interactions energy: -205.444 where: short stacking energy: -93.049 Base-Backbone interact. energy: -0.314 local terms energy: -133.118222 where: bonds (distance) C4'-P energy: -25.602 bonds (distance) P-C4' energy: -38.218 flat angles C4'-P-C4' energy: -26.248 flat angles P-C4'-P energy: -26.642 tors. eta vs tors. theta energy: -16.409 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: 1 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -177.386058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.386058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.386058 (E_RNA) where: Base-Base interactions energy: -68.426 where: short stacking energy: -54.927 Base-Backbone interact. energy: 0.945 local terms energy: -109.905492 where: bonds (distance) C4'-P energy: -30.778 bonds (distance) P-C4' energy: -33.166 flat angles C4'-P-C4' energy: -32.613 flat angles P-C4'-P energy: -16.835 tors. eta vs tors. theta energy: 3.487 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: 1, replica: 3 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -648.639519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.639519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.639519 (E_RNA) where: Base-Base interactions energy: -448.016 where: short stacking energy: -184.955 Base-Backbone interact. energy: -0.421 local terms energy: -200.202449 where: bonds (distance) C4'-P energy: -38.768 bonds (distance) P-C4' energy: -41.852 flat angles C4'-P-C4' energy: -39.525 flat angles P-C4'-P energy: -27.501 tors. eta vs tors. theta energy: -52.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -608.891363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.891363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.891363 (E_RNA) where: Base-Base interactions energy: -447.832 where: short stacking energy: -175.728 Base-Backbone interact. energy: -0.387 local terms energy: -160.672359 where: bonds (distance) C4'-P energy: -21.846 bonds (distance) P-C4' energy: -39.218 flat angles C4'-P-C4' energy: -32.480 flat angles P-C4'-P energy: -20.016 tors. eta vs tors. theta energy: -47.113 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: 2 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -604.288149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.288149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.288149 (E_RNA) where: Base-Base interactions energy: -416.725 where: short stacking energy: -164.175 Base-Backbone interact. energy: -1.395 local terms energy: -186.168588 where: bonds (distance) C4'-P energy: -37.179 bonds (distance) P-C4' energy: -31.697 flat angles C4'-P-C4' energy: -35.291 flat angles P-C4'-P energy: -29.571 tors. eta vs tors. theta energy: -52.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -587.591603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.591603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.591603 (E_RNA) where: Base-Base interactions energy: -409.080 where: short stacking energy: -174.455 Base-Backbone interact. energy: 0.445 local terms energy: -178.957077 where: bonds (distance) C4'-P energy: -29.184 bonds (distance) P-C4' energy: -34.059 flat angles C4'-P-C4' energy: -43.789 flat angles P-C4'-P energy: -23.893 tors. eta vs tors. theta energy: -48.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -567.503459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.503459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.503459 (E_RNA) where: Base-Base interactions energy: -380.180 where: short stacking energy: -180.140 Base-Backbone interact. energy: 0.663 local terms energy: -187.986631 where: bonds (distance) C4'-P energy: -33.800 bonds (distance) P-C4' energy: -40.158 flat angles C4'-P-C4' energy: -42.745 flat angles P-C4'-P energy: -18.782 tors. eta vs tors. theta energy: -52.502 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: 6, replica: 4 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -481.306391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.306391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.306391 (E_RNA) where: Base-Base interactions energy: -294.660 where: short stacking energy: -124.806 Base-Backbone interact. energy: -0.578 local terms energy: -186.068707 where: bonds (distance) C4'-P energy: -41.802 bonds (distance) P-C4' energy: -37.285 flat angles C4'-P-C4' energy: -38.431 flat angles P-C4'-P energy: -30.942 tors. eta vs tors. theta energy: -37.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -366.365263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.365263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.365263 (E_RNA) where: Base-Base interactions energy: -245.431 where: short stacking energy: -116.379 Base-Backbone interact. energy: -1.087 local terms energy: -119.846947 where: bonds (distance) C4'-P energy: -33.879 bonds (distance) P-C4' energy: -31.437 flat angles C4'-P-C4' energy: -21.602 flat angles P-C4'-P energy: -14.244 tors. eta vs tors. theta energy: -18.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -358.134495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.134495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.134495 (E_RNA) where: Base-Base interactions energy: -225.687 where: short stacking energy: -100.078 Base-Backbone interact. energy: -0.684 local terms energy: -131.763104 where: bonds (distance) C4'-P energy: -32.434 bonds (distance) P-C4' energy: -26.863 flat angles C4'-P-C4' energy: -31.224 flat angles P-C4'-P energy: -26.416 tors. eta vs tors. theta energy: -14.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -378.266807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.266807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.266807 (E_RNA) where: Base-Base interactions energy: -243.018 where: short stacking energy: -109.417 Base-Backbone interact. energy: 0.698 local terms energy: -135.946789 where: bonds (distance) C4'-P energy: -33.398 bonds (distance) P-C4' energy: -36.577 flat angles C4'-P-C4' energy: -30.565 flat angles P-C4'-P energy: -11.803 tors. eta vs tors. theta energy: -23.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -212.642017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.642017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.642017 (E_RNA) where: Base-Base interactions energy: -92.553 where: short stacking energy: -73.339 Base-Backbone interact. energy: -0.274 local terms energy: -119.815687 where: bonds (distance) C4'-P energy: -32.560 bonds (distance) P-C4' energy: -34.352 flat angles C4'-P-C4' energy: -30.421 flat angles P-C4'-P energy: -7.457 tors. eta vs tors. theta energy: -15.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -651.136800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.136800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.136800 (E_RNA) where: Base-Base interactions energy: -451.758 where: short stacking energy: -198.560 Base-Backbone interact. energy: -0.455 local terms energy: -198.923963 where: bonds (distance) C4'-P energy: -40.321 bonds (distance) P-C4' energy: -40.472 flat angles C4'-P-C4' energy: -35.201 flat angles P-C4'-P energy: -30.057 tors. eta vs tors. theta energy: -52.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -613.659103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.659103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.659103 (E_RNA) where: Base-Base interactions energy: -421.292 where: short stacking energy: -177.939 Base-Backbone interact. energy: -1.325 local terms energy: -191.041707 where: bonds (distance) C4'-P energy: -38.399 bonds (distance) P-C4' energy: -37.970 flat angles C4'-P-C4' energy: -42.509 flat angles P-C4'-P energy: -19.935 tors. eta vs tors. theta energy: -52.228 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: 3, replica: 10 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -600.517042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.517042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.517042 (E_RNA) where: Base-Base interactions energy: -413.473 where: short stacking energy: -186.020 Base-Backbone interact. energy: -0.109 local terms energy: -186.934388 where: bonds (distance) C4'-P energy: -34.463 bonds (distance) P-C4' energy: -32.163 flat angles C4'-P-C4' energy: -39.348 flat angles P-C4'-P energy: -28.697 tors. eta vs tors. theta energy: -52.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -577.118284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.118284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.118284 (E_RNA) where: Base-Base interactions energy: -401.639 where: short stacking energy: -165.494 Base-Backbone interact. energy: -1.342 local terms energy: -174.136671 where: bonds (distance) C4'-P energy: -36.682 bonds (distance) P-C4' energy: -33.484 flat angles C4'-P-C4' energy: -37.624 flat angles P-C4'-P energy: -23.389 tors. eta vs tors. theta energy: -42.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -581.471695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.471695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.471695 (E_RNA) where: Base-Base interactions energy: -404.447 where: short stacking energy: -156.661 Base-Backbone interact. energy: -0.474 local terms energy: -176.550640 where: bonds (distance) C4'-P energy: -25.111 bonds (distance) P-C4' energy: -35.443 flat angles C4'-P-C4' energy: -38.370 flat angles P-C4'-P energy: -30.419 tors. eta vs tors. theta energy: -47.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -472.652288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.652288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.652288 (E_RNA) where: Base-Base interactions energy: -311.181 where: short stacking energy: -132.266 Base-Backbone interact. energy: 0.115 local terms energy: -161.585725 where: bonds (distance) C4'-P energy: -32.951 bonds (distance) P-C4' energy: -40.924 flat angles C4'-P-C4' energy: -33.684 flat angles P-C4'-P energy: -24.140 tors. eta vs tors. theta energy: -29.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -378.035423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.035423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.035423 (E_RNA) where: Base-Base interactions energy: -222.507 where: short stacking energy: -113.789 Base-Backbone interact. energy: -0.392 local terms energy: -155.136180 where: bonds (distance) C4'-P energy: -39.177 bonds (distance) P-C4' energy: -32.275 flat angles C4'-P-C4' energy: -29.673 flat angles P-C4'-P energy: -26.698 tors. eta vs tors. theta energy: -27.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -363.177549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.177549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.177549 (E_RNA) where: Base-Base interactions energy: -228.100 where: short stacking energy: -98.385 Base-Backbone interact. energy: 3.722 local terms energy: -138.799717 where: bonds (distance) C4'-P energy: -38.056 bonds (distance) P-C4' energy: -31.366 flat angles C4'-P-C4' energy: -33.638 flat angles P-C4'-P energy: -22.223 tors. eta vs tors. theta energy: -13.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -381.480547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.480547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.480547 (E_RNA) where: Base-Base interactions energy: -241.186 where: short stacking energy: -109.697 Base-Backbone interact. energy: -0.305 local terms energy: -139.989814 where: bonds (distance) C4'-P energy: -35.495 bonds (distance) P-C4' energy: -29.140 flat angles C4'-P-C4' energy: -27.390 flat angles P-C4'-P energy: -21.675 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: 10, replica: 1 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -183.831064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.831064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.831064 (E_RNA) where: Base-Base interactions energy: -77.808 where: short stacking energy: -65.188 Base-Backbone interact. energy: -0.413 local terms energy: -105.609587 where: bonds (distance) C4'-P energy: -27.229 bonds (distance) P-C4' energy: -30.046 flat angles C4'-P-C4' energy: -31.720 flat angles P-C4'-P energy: -12.176 tors. eta vs tors. theta energy: -4.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -660.208185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.208185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.208185 (E_RNA) where: Base-Base interactions energy: -462.007 where: short stacking energy: -193.384 Base-Backbone interact. energy: -1.064 local terms energy: -197.137153 where: bonds (distance) C4'-P energy: -39.594 bonds (distance) P-C4' energy: -34.627 flat angles C4'-P-C4' energy: -38.525 flat angles P-C4'-P energy: -26.907 tors. eta vs tors. theta energy: -57.484 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: 2, replica: 7 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -641.619863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.619863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.619863 (E_RNA) where: Base-Base interactions energy: -425.122 where: short stacking energy: -192.835 Base-Backbone interact. energy: -0.996 local terms energy: -215.501788 where: bonds (distance) C4'-P energy: -40.905 bonds (distance) P-C4' energy: -39.764 flat angles C4'-P-C4' energy: -41.284 flat angles P-C4'-P energy: -32.393 tors. eta vs tors. theta energy: -61.156 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: 10 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -618.104590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.104590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.104590 (E_RNA) where: Base-Base interactions energy: -422.615 where: short stacking energy: -195.721 Base-Backbone interact. energy: 0.833 local terms energy: -196.322443 where: bonds (distance) C4'-P energy: -35.924 bonds (distance) P-C4' energy: -33.608 flat angles C4'-P-C4' energy: -38.204 flat angles P-C4'-P energy: -32.112 tors. eta vs tors. theta energy: -56.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -552.352578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.352578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.352578 (E_RNA) where: Base-Base interactions energy: -376.326 where: short stacking energy: -154.334 Base-Backbone interact. energy: -0.736 local terms energy: -175.289946 where: bonds (distance) C4'-P energy: -37.767 bonds (distance) P-C4' energy: -34.706 flat angles C4'-P-C4' energy: -34.254 flat angles P-C4'-P energy: -25.972 tors. eta vs tors. theta energy: -42.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -554.693027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.693027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.693027 (E_RNA) where: Base-Base interactions energy: -369.156 where: short stacking energy: -146.420 Base-Backbone interact. energy: -0.398 local terms energy: -185.139785 where: bonds (distance) C4'-P energy: -38.996 bonds (distance) P-C4' energy: -43.854 flat angles C4'-P-C4' energy: -32.939 flat angles P-C4'-P energy: -25.632 tors. eta vs tors. theta energy: -43.718 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: 263 Temperature: 1.150000 Total energy: -393.338019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.338019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.338019 (E_RNA) where: Base-Base interactions energy: -230.887 where: short stacking energy: -120.710 Base-Backbone interact. energy: -0.378 local terms energy: -162.073702 where: bonds (distance) C4'-P energy: -29.103 bonds (distance) P-C4' energy: -45.713 flat angles C4'-P-C4' energy: -34.253 flat angles P-C4'-P energy: -20.490 tors. eta vs tors. theta energy: -32.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -393.694965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.694965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.694965 (E_RNA) where: Base-Base interactions energy: -269.615 where: short stacking energy: -113.328 Base-Backbone interact. energy: -0.354 local terms energy: -123.726586 where: bonds (distance) C4'-P energy: -32.582 bonds (distance) P-C4' energy: -30.155 flat angles C4'-P-C4' energy: -33.443 flat angles P-C4'-P energy: -7.074 tors. eta vs tors. theta energy: -20.472 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: 8, replica: 6 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -387.023281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.023281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.023281 (E_RNA) where: Base-Base interactions energy: -243.610 where: short stacking energy: -100.898 Base-Backbone interact. energy: -0.710 local terms energy: -142.703629 where: bonds (distance) C4'-P energy: -35.322 bonds (distance) P-C4' energy: -34.154 flat angles C4'-P-C4' energy: -30.070 flat angles P-C4'-P energy: -23.040 tors. eta vs tors. theta energy: -20.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -339.434842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.434842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.434842 (E_RNA) where: Base-Base interactions energy: -204.899 where: short stacking energy: -104.711 Base-Backbone interact. energy: -0.293 local terms energy: -134.242780 where: bonds (distance) C4'-P energy: -34.010 bonds (distance) P-C4' energy: -34.094 flat angles C4'-P-C4' energy: -31.850 flat angles P-C4'-P energy: -16.765 tors. eta vs tors. theta energy: -17.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -161.027221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.027221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.027221 (E_RNA) where: Base-Base interactions energy: -56.679 where: short stacking energy: -41.820 Base-Backbone interact. energy: -0.871 local terms energy: -103.476504 where: bonds (distance) C4'-P energy: -31.673 bonds (distance) P-C4' energy: -24.079 flat angles C4'-P-C4' energy: -30.547 flat angles P-C4'-P energy: -14.286 tors. eta vs tors. theta energy: -2.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -660.820036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.820036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.820036 (E_RNA) where: Base-Base interactions energy: -464.539 where: short stacking energy: -195.593 Base-Backbone interact. energy: -0.504 local terms energy: -195.777439 where: bonds (distance) C4'-P energy: -31.969 bonds (distance) P-C4' energy: -41.867 flat angles C4'-P-C4' energy: -44.675 flat angles P-C4'-P energy: -27.985 tors. eta vs tors. theta energy: -49.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -627.023529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.023529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.023529 (E_RNA) where: Base-Base interactions energy: -440.220 where: short stacking energy: -177.289 Base-Backbone interact. energy: -1.018 local terms energy: -185.784802 where: bonds (distance) C4'-P energy: -30.023 bonds (distance) P-C4' energy: -36.195 flat angles C4'-P-C4' energy: -37.891 flat angles P-C4'-P energy: -26.902 tors. eta vs tors. theta energy: -54.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -603.718738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.718738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.718738 (E_RNA) where: Base-Base interactions energy: -423.215 where: short stacking energy: -183.858 Base-Backbone interact. energy: 1.013 local terms energy: -181.516305 where: bonds (distance) C4'-P energy: -35.456 bonds (distance) P-C4' energy: -34.228 flat angles C4'-P-C4' energy: -33.995 flat angles P-C4'-P energy: -23.544 tors. eta vs tors. theta energy: -54.294 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: 4, replica: 2 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -545.587907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.587907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.587907 (E_RNA) where: Base-Base interactions energy: -363.668 where: short stacking energy: -148.338 Base-Backbone interact. energy: 0.919 local terms energy: -182.838910 where: bonds (distance) C4'-P energy: -30.712 bonds (distance) P-C4' energy: -41.649 flat angles C4'-P-C4' energy: -41.502 flat angles P-C4'-P energy: -26.595 tors. eta vs tors. theta energy: -42.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -572.335157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.335157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.335157 (E_RNA) where: Base-Base interactions energy: -388.711 where: short stacking energy: -166.793 Base-Backbone interact. energy: -0.340 local terms energy: -183.284134 where: bonds (distance) C4'-P energy: -31.953 bonds (distance) P-C4' energy: -31.394 flat angles C4'-P-C4' energy: -43.601 flat angles P-C4'-P energy: -24.098 tors. eta vs tors. theta energy: -52.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -390.219474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.219474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.219474 (E_RNA) where: Base-Base interactions energy: -232.631 where: short stacking energy: -113.250 Base-Backbone interact. energy: -0.567 local terms energy: -157.021486 where: bonds (distance) C4'-P energy: -31.974 bonds (distance) P-C4' energy: -28.824 flat angles C4'-P-C4' energy: -39.757 flat angles P-C4'-P energy: -23.125 tors. eta vs tors. theta energy: -33.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -439.214438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.214438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.214438 (E_RNA) where: Base-Base interactions energy: -289.980 where: short stacking energy: -120.981 Base-Backbone interact. energy: -1.943 local terms energy: -147.291223 where: bonds (distance) C4'-P energy: -30.209 bonds (distance) P-C4' energy: -32.631 flat angles C4'-P-C4' energy: -40.660 flat angles P-C4'-P energy: -19.288 tors. eta vs tors. theta energy: -24.503 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: 4 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -386.583909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.583909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.583909 (E_RNA) where: Base-Base interactions energy: -267.720 where: short stacking energy: -108.647 Base-Backbone interact. energy: -1.245 local terms energy: -117.619187 where: bonds (distance) C4'-P energy: -34.258 bonds (distance) P-C4' energy: -22.265 flat angles C4'-P-C4' energy: -26.598 flat angles P-C4'-P energy: -17.317 tors. eta vs tors. theta energy: -17.180 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: 9, replica: 8 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -350.474406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.474406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.474406 (E_RNA) where: Base-Base interactions energy: -215.687 where: short stacking energy: -102.799 Base-Backbone interact. energy: -0.444 local terms energy: -134.343785 where: bonds (distance) C4'-P energy: -28.765 bonds (distance) P-C4' energy: -31.559 flat angles C4'-P-C4' energy: -23.998 flat angles P-C4'-P energy: -24.435 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: 10, replica: 1 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -163.446111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.446111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.446111 (E_RNA) where: Base-Base interactions energy: -62.929 where: short stacking energy: -57.244 Base-Backbone interact. energy: -0.613 local terms energy: -99.904224 where: bonds (distance) C4'-P energy: -29.673 bonds (distance) P-C4' energy: -30.731 flat angles C4'-P-C4' energy: -27.372 flat angles P-C4'-P energy: -18.114 tors. eta vs tors. theta energy: 5.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -652.128775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.128775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.128775 (E_RNA) where: Base-Base interactions energy: -466.228 where: short stacking energy: -199.308 Base-Backbone interact. energy: -0.563 local terms energy: -185.337352 where: bonds (distance) C4'-P energy: -38.594 bonds (distance) P-C4' energy: -37.184 flat angles C4'-P-C4' energy: -35.452 flat angles P-C4'-P energy: -21.067 tors. eta vs tors. theta energy: -53.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -636.292337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.292337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.292337 (E_RNA) where: Base-Base interactions energy: -446.751 where: short stacking energy: -174.386 Base-Backbone interact. energy: 0.723 local terms energy: -190.263969 where: bonds (distance) C4'-P energy: -33.771 bonds (distance) P-C4' energy: -42.142 flat angles C4'-P-C4' energy: -37.369 flat angles P-C4'-P energy: -26.005 tors. eta vs tors. theta energy: -50.977 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: 3, replica: 10 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -590.114455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.114455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.114455 (E_RNA) where: Base-Base interactions energy: -402.367 where: short stacking energy: -175.708 Base-Backbone interact. energy: -0.371 local terms energy: -187.376448 where: bonds (distance) C4'-P energy: -33.484 bonds (distance) P-C4' energy: -32.069 flat angles C4'-P-C4' energy: -43.118 flat angles P-C4'-P energy: -27.669 tors. eta vs tors. theta energy: -51.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -578.636973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.636973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.636973 (E_RNA) where: Base-Base interactions energy: -399.399 where: short stacking energy: -175.157 Base-Backbone interact. energy: 1.814 local terms energy: -181.052548 where: bonds (distance) C4'-P energy: -37.099 bonds (distance) P-C4' energy: -28.581 flat angles C4'-P-C4' energy: -36.330 flat angles P-C4'-P energy: -25.307 tors. eta vs tors. theta energy: -53.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -535.707923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.707923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.707923 (E_RNA) where: Base-Base interactions energy: -369.428 where: short stacking energy: -168.230 Base-Backbone interact. energy: -0.228 local terms energy: -166.051550 where: bonds (distance) C4'-P energy: -30.958 bonds (distance) P-C4' energy: -28.902 flat angles C4'-P-C4' energy: -40.682 flat angles P-C4'-P energy: -21.419 tors. eta vs tors. theta energy: -44.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -431.336190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.336190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.336190 (E_RNA) where: Base-Base interactions energy: -269.833 where: short stacking energy: -139.941 Base-Backbone interact. energy: -0.260 local terms energy: -161.243067 where: bonds (distance) C4'-P energy: -30.625 bonds (distance) P-C4' energy: -33.538 flat angles C4'-P-C4' energy: -33.161 flat angles P-C4'-P energy: -23.708 tors. eta vs tors. theta energy: -40.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -438.044894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.044894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.044894 (E_RNA) where: Base-Base interactions energy: -289.083 where: short stacking energy: -137.046 Base-Backbone interact. energy: 0.670 local terms energy: -149.632425 where: bonds (distance) C4'-P energy: -23.465 bonds (distance) P-C4' energy: -36.676 flat angles C4'-P-C4' energy: -29.802 flat angles P-C4'-P energy: -20.819 tors. eta vs tors. theta energy: -38.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -361.664971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.664971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.664971 (E_RNA) where: Base-Base interactions energy: -221.994 where: short stacking energy: -102.597 Base-Backbone interact. energy: 1.737 local terms energy: -141.408491 where: bonds (distance) C4'-P energy: -32.443 bonds (distance) P-C4' energy: -34.332 flat angles C4'-P-C4' energy: -28.180 flat angles P-C4'-P energy: -23.968 tors. eta vs tors. theta energy: -22.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -370.703250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.703250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.703250 (E_RNA) where: Base-Base interactions energy: -239.774 where: short stacking energy: -88.554 Base-Backbone interact. energy: -0.475 local terms energy: -130.453339 where: bonds (distance) C4'-P energy: -28.102 bonds (distance) P-C4' energy: -40.042 flat angles C4'-P-C4' energy: -25.675 flat angles P-C4'-P energy: -17.770 tors. eta vs tors. theta energy: -18.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -162.815319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.815319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.815319 (E_RNA) where: Base-Base interactions energy: -51.944 where: short stacking energy: -47.330 Base-Backbone interact. energy: 0.327 local terms energy: -111.198062 where: bonds (distance) C4'-P energy: -30.289 bonds (distance) P-C4' energy: -27.078 flat angles C4'-P-C4' energy: -36.028 flat angles P-C4'-P energy: -20.751 tors. eta vs tors. theta energy: 2.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -648.485547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.485547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.485547 (E_RNA) where: Base-Base interactions energy: -441.913 where: short stacking energy: -180.705 Base-Backbone interact. energy: -0.476 local terms energy: -206.096591 where: bonds (distance) C4'-P energy: -37.833 bonds (distance) P-C4' energy: -40.229 flat angles C4'-P-C4' energy: -43.864 flat angles P-C4'-P energy: -31.407 tors. eta vs tors. theta energy: -52.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -606.402801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.402801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.402801 (E_RNA) where: Base-Base interactions energy: -433.628 where: short stacking energy: -181.841 Base-Backbone interact. energy: -0.428 local terms energy: -172.346314 where: bonds (distance) C4'-P energy: -24.043 bonds (distance) P-C4' energy: -32.043 flat angles C4'-P-C4' energy: -37.854 flat angles P-C4'-P energy: -20.874 tors. eta vs tors. theta energy: -57.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -564.515061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.515061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.515061 (E_RNA) where: Base-Base interactions energy: -380.657 where: short stacking energy: -160.035 Base-Backbone interact. energy: 1.440 local terms energy: -185.297966 where: bonds (distance) C4'-P energy: -33.089 bonds (distance) P-C4' energy: -36.388 flat angles C4'-P-C4' energy: -44.741 flat angles P-C4'-P energy: -24.222 tors. eta vs tors. theta energy: -46.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -585.445095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.445095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.445095 (E_RNA) where: Base-Base interactions energy: -403.447 where: short stacking energy: -183.493 Base-Backbone interact. energy: 0.178 local terms energy: -182.175305 where: bonds (distance) C4'-P energy: -36.038 bonds (distance) P-C4' energy: -37.345 flat angles C4'-P-C4' energy: -34.642 flat angles P-C4'-P energy: -19.531 tors. eta vs tors. theta energy: -54.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -542.189118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.189118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.189118 (E_RNA) where: Base-Base interactions energy: -368.073 where: short stacking energy: -145.726 Base-Backbone interact. energy: -2.920 local terms energy: -171.196185 where: bonds (distance) C4'-P energy: -33.569 bonds (distance) P-C4' energy: -33.881 flat angles C4'-P-C4' energy: -42.432 flat angles P-C4'-P energy: -19.957 tors. eta vs tors. theta energy: -41.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -436.419412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.419412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.419412 (E_RNA) where: Base-Base interactions energy: -264.008 where: short stacking energy: -120.489 Base-Backbone interact. energy: -0.325 local terms energy: -172.086723 where: bonds (distance) C4'-P energy: -36.007 bonds (distance) P-C4' energy: -28.279 flat angles C4'-P-C4' energy: -42.803 flat angles P-C4'-P energy: -27.402 tors. eta vs tors. theta energy: -37.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -398.530646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.530646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.530646 (E_RNA) where: Base-Base interactions energy: -251.294 where: short stacking energy: -115.789 Base-Backbone interact. energy: -0.600 local terms energy: -146.636924 where: bonds (distance) C4'-P energy: -35.839 bonds (distance) P-C4' energy: -31.943 flat angles C4'-P-C4' energy: -31.994 flat angles P-C4'-P energy: -22.393 tors. eta vs tors. theta energy: -24.469 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: 8, replica: 8 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -386.323431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.323431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.323431 (E_RNA) where: Base-Base interactions energy: -235.842 where: short stacking energy: -116.941 Base-Backbone interact. energy: -0.254 local terms energy: -150.227909 where: bonds (distance) C4'-P energy: -31.800 bonds (distance) P-C4' energy: -36.307 flat angles C4'-P-C4' energy: -35.485 flat angles P-C4'-P energy: -25.312 tors. eta vs tors. theta energy: -21.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -320.783754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.783754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.783754 (E_RNA) where: Base-Base interactions energy: -187.423 where: short stacking energy: -87.783 Base-Backbone interact. energy: 0.370 local terms energy: -133.730236 where: bonds (distance) C4'-P energy: -35.265 bonds (distance) P-C4' energy: -25.352 flat angles C4'-P-C4' energy: -33.088 flat angles P-C4'-P energy: -21.158 tors. eta vs tors. theta energy: -18.867 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: 1 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -170.829618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.829618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.829618 (E_RNA) where: Base-Base interactions energy: -64.634 where: short stacking energy: -57.786 Base-Backbone interact. energy: 3.374 local terms energy: -109.569618 where: bonds (distance) C4'-P energy: -33.609 bonds (distance) P-C4' energy: -28.257 flat angles C4'-P-C4' energy: -28.721 flat angles P-C4'-P energy: -19.723 tors. eta vs tors. theta energy: 0.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -658.388891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.388891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.388891 (E_RNA) where: Base-Base interactions energy: -456.735 where: short stacking energy: -191.926 Base-Backbone interact. energy: -0.225 local terms energy: -201.429411 where: bonds (distance) C4'-P energy: -39.997 bonds (distance) P-C4' energy: -39.986 flat angles C4'-P-C4' energy: -41.193 flat angles P-C4'-P energy: -29.245 tors. eta vs tors. theta energy: -51.009 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: 7 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -619.767082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.767082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.767082 (E_RNA) where: Base-Base interactions energy: -426.620 where: short stacking energy: -177.597 Base-Backbone interact. energy: -0.248 local terms energy: -192.899255 where: bonds (distance) C4'-P energy: -40.267 bonds (distance) P-C4' energy: -32.876 flat angles C4'-P-C4' energy: -42.002 flat angles P-C4'-P energy: -29.396 tors. eta vs tors. theta energy: -48.359 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: 5 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -585.003609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.003609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.003609 (E_RNA) where: Base-Base interactions energy: -399.929 where: short stacking energy: -170.833 Base-Backbone interact. energy: 0.289 local terms energy: -185.363057 where: bonds (distance) C4'-P energy: -35.498 bonds (distance) P-C4' energy: -34.362 flat angles C4'-P-C4' energy: -38.466 flat angles P-C4'-P energy: -29.661 tors. eta vs tors. theta energy: -47.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -582.735343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.735343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.735343 (E_RNA) where: Base-Base interactions energy: -400.541 where: short stacking energy: -165.092 Base-Backbone interact. energy: -0.951 local terms energy: -181.243374 where: bonds (distance) C4'-P energy: -30.343 bonds (distance) P-C4' energy: -36.973 flat angles C4'-P-C4' energy: -39.848 flat angles P-C4'-P energy: -22.230 tors. eta vs tors. theta energy: -51.850 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: 5, replica: 2 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -558.591079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.591079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.591079 (E_RNA) where: Base-Base interactions energy: -389.393 where: short stacking energy: -158.586 Base-Backbone interact. energy: 1.813 local terms energy: -171.011039 where: bonds (distance) C4'-P energy: -35.666 bonds (distance) P-C4' energy: -37.755 flat angles C4'-P-C4' energy: -25.053 flat angles P-C4'-P energy: -23.683 tors. eta vs tors. theta energy: -48.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -402.316815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.316815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.316815 (E_RNA) where: Base-Base interactions energy: -258.404 where: short stacking energy: -106.610 Base-Backbone interact. energy: -0.226 local terms energy: -143.686618 where: bonds (distance) C4'-P energy: -24.992 bonds (distance) P-C4' energy: -35.615 flat angles C4'-P-C4' energy: -40.660 flat angles P-C4'-P energy: -17.039 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: 7, replica: 9 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -397.191206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.191206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.191206 (E_RNA) where: Base-Base interactions energy: -260.731 where: short stacking energy: -112.743 Base-Backbone interact. energy: 0.478 local terms energy: -136.938726 where: bonds (distance) C4'-P energy: -21.367 bonds (distance) P-C4' energy: -42.305 flat angles C4'-P-C4' energy: -27.831 flat angles P-C4'-P energy: -18.659 tors. eta vs tors. theta energy: -26.777 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: 8 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -360.370249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.370249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.370249 (E_RNA) where: Base-Base interactions energy: -232.310 where: short stacking energy: -111.301 Base-Backbone interact. energy: -0.331 local terms energy: -127.729389 where: bonds (distance) C4'-P energy: -33.679 bonds (distance) P-C4' energy: -32.323 flat angles C4'-P-C4' energy: -29.380 flat angles P-C4'-P energy: -11.366 tors. eta vs tors. theta energy: -20.981 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: 9, replica: 4 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -339.048063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.048063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.048063 (E_RNA) where: Base-Base interactions energy: -219.966 where: short stacking energy: -82.944 Base-Backbone interact. energy: 0.233 local terms energy: -119.314500 where: bonds (distance) C4'-P energy: -35.345 bonds (distance) P-C4' energy: -35.371 flat angles C4'-P-C4' energy: -32.658 flat angles P-C4'-P energy: -8.949 tors. eta vs tors. theta energy: -6.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -187.024469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.024469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.024469 (E_RNA) where: Base-Base interactions energy: -70.842 where: short stacking energy: -63.893 Base-Backbone interact. energy: -1.152 local terms energy: -115.030495 where: bonds (distance) C4'-P energy: -34.596 bonds (distance) P-C4' energy: -25.462 flat angles C4'-P-C4' energy: -35.569 flat angles P-C4'-P energy: -15.971 tors. eta vs tors. theta energy: -3.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -654.144940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.144940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.144940 (E_RNA) where: Base-Base interactions energy: -444.735 where: short stacking energy: -187.922 Base-Backbone interact. energy: -1.071 local terms energy: -208.339085 where: bonds (distance) C4'-P energy: -39.606 bonds (distance) P-C4' energy: -37.861 flat angles C4'-P-C4' energy: -45.171 flat angles P-C4'-P energy: -32.172 tors. eta vs tors. theta energy: -53.530 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: 7 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -622.585963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.585963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.585963 (E_RNA) where: Base-Base interactions energy: -422.890 where: short stacking energy: -175.509 Base-Backbone interact. energy: 1.562 local terms energy: -201.257567 where: bonds (distance) C4'-P energy: -40.704 bonds (distance) P-C4' energy: -39.924 flat angles C4'-P-C4' energy: -41.263 flat angles P-C4'-P energy: -24.652 tors. eta vs tors. theta energy: -54.715 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: 5 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -591.522130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.522130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.522130 (E_RNA) where: Base-Base interactions energy: -406.153 where: short stacking energy: -181.030 Base-Backbone interact. energy: -0.053 local terms energy: -185.316598 where: bonds (distance) C4'-P energy: -33.527 bonds (distance) P-C4' energy: -35.459 flat angles C4'-P-C4' energy: -37.803 flat angles P-C4'-P energy: -25.757 tors. eta vs tors. theta energy: -52.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -594.770103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.770103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.770103 (E_RNA) where: Base-Base interactions energy: -403.377 where: short stacking energy: -176.363 Base-Backbone interact. energy: -0.396 local terms energy: -190.997622 where: bonds (distance) C4'-P energy: -34.101 bonds (distance) P-C4' energy: -34.335 flat angles C4'-P-C4' energy: -41.900 flat angles P-C4'-P energy: -26.444 tors. eta vs tors. theta energy: -54.218 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: 2 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -573.118098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.118098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.118098 (E_RNA) where: Base-Base interactions energy: -386.404 where: short stacking energy: -158.734 Base-Backbone interact. energy: 2.250 local terms energy: -188.964130 where: bonds (distance) C4'-P energy: -35.283 bonds (distance) P-C4' energy: -30.941 flat angles C4'-P-C4' energy: -41.260 flat angles P-C4'-P energy: -29.152 tors. eta vs tors. theta energy: -52.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -431.764647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.764647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.764647 (E_RNA) where: Base-Base interactions energy: -283.541 where: short stacking energy: -135.869 Base-Backbone interact. energy: 1.215 local terms energy: -149.438542 where: bonds (distance) C4'-P energy: -31.777 bonds (distance) P-C4' energy: -39.807 flat angles C4'-P-C4' energy: -35.953 flat angles P-C4'-P energy: -14.205 tors. eta vs tors. theta energy: -27.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -423.513132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.513132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.513132 (E_RNA) where: Base-Base interactions energy: -270.427 where: short stacking energy: -135.388 Base-Backbone interact. energy: -0.233 local terms energy: -152.853271 where: bonds (distance) C4'-P energy: -33.129 bonds (distance) P-C4' energy: -36.031 flat angles C4'-P-C4' energy: -31.159 flat angles P-C4'-P energy: -19.003 tors. eta vs tors. theta energy: -33.530 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: 8, replica: 8 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -340.352949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.352949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.352949 (E_RNA) where: Base-Base interactions energy: -203.347 where: short stacking energy: -99.269 Base-Backbone interact. energy: -0.650 local terms energy: -136.355808 where: bonds (distance) C4'-P energy: -32.794 bonds (distance) P-C4' energy: -35.940 flat angles C4'-P-C4' energy: -34.379 flat angles P-C4'-P energy: -18.330 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: 9, replica: 4 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -296.779502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.779502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.779502 (E_RNA) where: Base-Base interactions energy: -168.311 where: short stacking energy: -81.491 Base-Backbone interact. energy: -1.468 local terms energy: -127.001281 where: bonds (distance) C4'-P energy: -33.248 bonds (distance) P-C4' energy: -35.106 flat angles C4'-P-C4' energy: -36.392 flat angles P-C4'-P energy: -18.618 tors. eta vs tors. theta energy: -3.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -169.203930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.203930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.203930 (E_RNA) where: Base-Base interactions energy: -54.731 where: short stacking energy: -41.985 Base-Backbone interact. energy: -1.468 local terms energy: -113.004566 where: bonds (distance) C4'-P energy: -36.362 bonds (distance) P-C4' energy: -26.005 flat angles C4'-P-C4' energy: -35.461 flat angles P-C4'-P energy: -18.249 tors. eta vs tors. theta energy: 3.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -659.540505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.540505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.540505 (E_RNA) where: Base-Base interactions energy: -455.063 where: short stacking energy: -194.108 Base-Backbone interact. energy: -0.508 local terms energy: -203.968939 where: bonds (distance) C4'-P energy: -38.122 bonds (distance) P-C4' energy: -37.941 flat angles C4'-P-C4' energy: -45.385 flat angles P-C4'-P energy: -26.721 tors. eta vs tors. theta energy: -55.800 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: 5 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -603.146456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.146456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.146456 (E_RNA) where: Base-Base interactions energy: -400.927 where: short stacking energy: -181.162 Base-Backbone interact. energy: -1.533 local terms energy: -200.686072 where: bonds (distance) C4'-P energy: -38.056 bonds (distance) P-C4' energy: -39.786 flat angles C4'-P-C4' energy: -43.132 flat angles P-C4'-P energy: -26.920 tors. eta vs tors. theta energy: -52.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -615.415895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.415895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.415895 (E_RNA) where: Base-Base interactions energy: -416.199 where: short stacking energy: -185.338 Base-Backbone interact. energy: -0.405 local terms energy: -198.811036 where: bonds (distance) C4'-P energy: -31.004 bonds (distance) P-C4' energy: -38.020 flat angles C4'-P-C4' energy: -43.407 flat angles P-C4'-P energy: -26.766 tors. eta vs tors. theta energy: -59.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -591.503095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.503095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.503095 (E_RNA) where: Base-Base interactions energy: -398.099 where: short stacking energy: -165.708 Base-Backbone interact. energy: 0.218 local terms energy: -193.622016 where: bonds (distance) C4'-P energy: -37.477 bonds (distance) P-C4' energy: -31.801 flat angles C4'-P-C4' energy: -35.591 flat angles P-C4'-P energy: -33.197 tors. eta vs tors. theta energy: -55.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -568.913260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.913260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.913260 (E_RNA) where: Base-Base interactions energy: -400.255 where: short stacking energy: -155.770 Base-Backbone interact. energy: 5.150 local terms energy: -173.808094 where: bonds (distance) C4'-P energy: -33.965 bonds (distance) P-C4' energy: -43.003 flat angles C4'-P-C4' energy: -30.184 flat angles P-C4'-P energy: -23.718 tors. eta vs tors. theta energy: -42.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -420.845058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.845058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.845058 (E_RNA) where: Base-Base interactions energy: -260.610 where: short stacking energy: -134.265 Base-Backbone interact. energy: -0.260 local terms energy: -159.974462 where: bonds (distance) C4'-P energy: -32.568 bonds (distance) P-C4' energy: -32.846 flat angles C4'-P-C4' energy: -31.771 flat angles P-C4'-P energy: -23.661 tors. eta vs tors. theta energy: -39.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -456.004241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.004241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.004241 (E_RNA) where: Base-Base interactions energy: -305.687 where: short stacking energy: -130.439 Base-Backbone interact. energy: -0.548 local terms energy: -149.768778 where: bonds (distance) C4'-P energy: -30.582 bonds (distance) P-C4' energy: -32.858 flat angles C4'-P-C4' energy: -35.222 flat angles P-C4'-P energy: -16.958 tors. eta vs tors. theta energy: -34.149 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: 8 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -373.986768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.986768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.986768 (E_RNA) where: Base-Base interactions energy: -241.941 where: short stacking energy: -122.053 Base-Backbone interact. energy: 0.722 local terms energy: -132.768413 where: bonds (distance) C4'-P energy: -32.537 bonds (distance) P-C4' energy: -34.744 flat angles C4'-P-C4' energy: -27.913 flat angles P-C4'-P energy: -17.403 tors. eta vs tors. theta energy: -20.171 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: 9, replica: 4 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -270.511520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.511520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.511520 (E_RNA) where: Base-Base interactions energy: -158.164 where: short stacking energy: -82.967 Base-Backbone interact. energy: -0.654 local terms energy: -111.694288 where: bonds (distance) C4'-P energy: -30.707 bonds (distance) P-C4' energy: -33.097 flat angles C4'-P-C4' energy: -23.246 flat angles P-C4'-P energy: -22.072 tors. eta vs tors. theta energy: -2.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -181.005064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.005064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.005064 (E_RNA) where: Base-Base interactions energy: -55.726 where: short stacking energy: -55.726 Base-Backbone interact. energy: -1.670 local terms energy: -123.609038 where: bonds (distance) C4'-P energy: -32.067 bonds (distance) P-C4' energy: -38.563 flat angles C4'-P-C4' energy: -28.430 flat angles P-C4'-P energy: -22.558 tors. eta vs tors. theta energy: -1.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -665.198951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.198951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.198951 (E_RNA) where: Base-Base interactions energy: -451.745 where: short stacking energy: -188.015 Base-Backbone interact. energy: -0.799 local terms energy: -212.654802 where: bonds (distance) C4'-P energy: -33.299 bonds (distance) P-C4' energy: -40.786 flat angles C4'-P-C4' energy: -44.553 flat angles P-C4'-P energy: -36.073 tors. eta vs tors. theta energy: -57.943 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: 5 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -591.001724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.001724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.001724 (E_RNA) where: Base-Base interactions energy: -393.756 where: short stacking energy: -158.705 Base-Backbone interact. energy: -1.396 local terms energy: -195.850167 where: bonds (distance) C4'-P energy: -43.019 bonds (distance) P-C4' energy: -36.029 flat angles C4'-P-C4' energy: -39.433 flat angles P-C4'-P energy: -31.489 tors. eta vs tors. theta energy: -45.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -611.655425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.655425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.655425 (E_RNA) where: Base-Base interactions energy: -413.165 where: short stacking energy: -168.381 Base-Backbone interact. energy: -0.983 local terms energy: -197.507434 where: bonds (distance) C4'-P energy: -34.590 bonds (distance) P-C4' energy: -36.389 flat angles C4'-P-C4' energy: -46.866 flat angles P-C4'-P energy: -26.113 tors. eta vs tors. theta energy: -53.550 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: 10 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -579.528609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.528609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.528609 (E_RNA) where: Base-Base interactions energy: -381.686 where: short stacking energy: -159.230 Base-Backbone interact. energy: 0.452 local terms energy: -198.294076 where: bonds (distance) C4'-P energy: -39.841 bonds (distance) P-C4' energy: -42.430 flat angles C4'-P-C4' energy: -37.815 flat angles P-C4'-P energy: -25.063 tors. eta vs tors. theta energy: -53.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -562.045834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.045834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.045834 (E_RNA) where: Base-Base interactions energy: -404.366 where: short stacking energy: -162.705 Base-Backbone interact. energy: 2.395 local terms energy: -160.075164 where: bonds (distance) C4'-P energy: -33.717 bonds (distance) P-C4' energy: -28.886 flat angles C4'-P-C4' energy: -35.504 flat angles P-C4'-P energy: -21.095 tors. eta vs tors. theta energy: -40.872 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: 9 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -431.502243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.502243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.502243 (E_RNA) where: Base-Base interactions energy: -254.222 where: short stacking energy: -124.876 Base-Backbone interact. energy: 0.420 local terms energy: -177.699801 where: bonds (distance) C4'-P energy: -38.967 bonds (distance) P-C4' energy: -38.180 flat angles C4'-P-C4' energy: -40.449 flat angles P-C4'-P energy: -27.970 tors. eta vs tors. theta energy: -32.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -441.549523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.549523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.549523 (E_RNA) where: Base-Base interactions energy: -305.735 where: short stacking energy: -127.918 Base-Backbone interact. energy: 0.638 local terms energy: -136.452161 where: bonds (distance) C4'-P energy: -21.210 bonds (distance) P-C4' energy: -37.370 flat angles C4'-P-C4' energy: -33.917 flat angles P-C4'-P energy: -17.255 tors. eta vs tors. theta energy: -26.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -391.190298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.190298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.190298 (E_RNA) where: Base-Base interactions energy: -248.179 where: short stacking energy: -110.439 Base-Backbone interact. energy: -1.549 local terms energy: -141.462260 where: bonds (distance) C4'-P energy: -20.891 bonds (distance) P-C4' energy: -35.425 flat angles C4'-P-C4' energy: -39.396 flat angles P-C4'-P energy: -23.952 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: 9, replica: 1 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -202.107749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.107749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.107749 (E_RNA) where: Base-Base interactions energy: -87.843 where: short stacking energy: -59.844 Base-Backbone interact. energy: -0.570 local terms energy: -113.695256 where: bonds (distance) C4'-P energy: -34.786 bonds (distance) P-C4' energy: -36.078 flat angles C4'-P-C4' energy: -28.871 flat angles P-C4'-P energy: -12.882 tors. eta vs tors. theta energy: -1.078 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: 4 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -214.747563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.747563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.747563 (E_RNA) where: Base-Base interactions energy: -116.982 where: short stacking energy: -67.547 Base-Backbone interact. energy: -0.432 local terms energy: -97.334173 where: bonds (distance) C4'-P energy: -25.367 bonds (distance) P-C4' energy: -30.181 flat angles C4'-P-C4' energy: -28.767 flat angles P-C4'-P energy: -13.646 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: 1, replica: 3 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -650.972739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.972739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.972739 (E_RNA) where: Base-Base interactions energy: -448.036 where: short stacking energy: -190.651 Base-Backbone interact. energy: 0.256 local terms energy: -203.192373 where: bonds (distance) C4'-P energy: -40.288 bonds (distance) P-C4' energy: -35.980 flat angles C4'-P-C4' energy: -40.070 flat angles P-C4'-P energy: -31.696 tors. eta vs tors. theta energy: -55.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -623.312311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.312311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.312311 (E_RNA) where: Base-Base interactions energy: -437.930 where: short stacking energy: -194.459 Base-Backbone interact. energy: -0.030 local terms energy: -185.352058 where: bonds (distance) C4'-P energy: -30.588 bonds (distance) P-C4' energy: -29.582 flat angles C4'-P-C4' energy: -42.189 flat angles P-C4'-P energy: -27.364 tors. eta vs tors. theta energy: -55.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -558.148428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.148428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.148428 (E_RNA) where: Base-Base interactions energy: -367.215 where: short stacking energy: -153.140 Base-Backbone interact. energy: -0.595 local terms energy: -190.337629 where: bonds (distance) C4'-P energy: -40.727 bonds (distance) P-C4' energy: -35.473 flat angles C4'-P-C4' energy: -38.771 flat angles P-C4'-P energy: -29.627 tors. eta vs tors. theta energy: -45.740 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: 4, replica: 2 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -583.723964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.723964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.723964 (E_RNA) where: Base-Base interactions energy: -381.862 where: short stacking energy: -165.138 Base-Backbone interact. energy: -0.929 local terms energy: -200.932943 where: bonds (distance) C4'-P energy: -39.305 bonds (distance) P-C4' energy: -36.059 flat angles C4'-P-C4' energy: -41.469 flat angles P-C4'-P energy: -30.788 tors. eta vs tors. theta energy: -53.311 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: 10 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -528.228646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.228646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.228646 (E_RNA) where: Base-Base interactions energy: -362.492 where: short stacking energy: -166.683 Base-Backbone interact. energy: 1.933 local terms energy: -167.669364 where: bonds (distance) C4'-P energy: -23.584 bonds (distance) P-C4' energy: -42.459 flat angles C4'-P-C4' energy: -34.805 flat angles P-C4'-P energy: -25.177 tors. eta vs tors. theta energy: -41.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -457.798058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.798058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.798058 (E_RNA) where: Base-Base interactions energy: -304.842 where: short stacking energy: -130.011 Base-Backbone interact. energy: -0.438 local terms energy: -152.518353 where: bonds (distance) C4'-P energy: -36.229 bonds (distance) P-C4' energy: -30.641 flat angles C4'-P-C4' energy: -32.190 flat angles P-C4'-P energy: -19.354 tors. eta vs tors. theta energy: -34.105 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: 9 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -429.963085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.963085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.963085 (E_RNA) where: Base-Base interactions energy: -291.086 where: short stacking energy: -121.936 Base-Backbone interact. energy: -1.414 local terms energy: -137.463142 where: bonds (distance) C4'-P energy: -33.613 bonds (distance) P-C4' energy: -30.022 flat angles C4'-P-C4' energy: -26.156 flat angles P-C4'-P energy: -18.084 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: 8, replica: 8 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -384.153078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.153078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.153078 (E_RNA) where: Base-Base interactions energy: -236.265 where: short stacking energy: -102.232 Base-Backbone interact. energy: -0.793 local terms energy: -147.094662 where: bonds (distance) C4'-P energy: -33.789 bonds (distance) P-C4' energy: -33.315 flat angles C4'-P-C4' energy: -35.283 flat angles P-C4'-P energy: -23.527 tors. eta vs tors. theta energy: -21.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -169.774066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.774066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.774066 (E_RNA) where: Base-Base interactions energy: -70.303 where: short stacking energy: -55.487 Base-Backbone interact. energy: 0.077 local terms energy: -99.548575 where: bonds (distance) C4'-P energy: -29.903 bonds (distance) P-C4' energy: -26.184 flat angles C4'-P-C4' energy: -29.261 flat angles P-C4'-P energy: -9.445 tors. eta vs tors. theta energy: -4.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -202.222082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.222082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.222082 (E_RNA) where: Base-Base interactions energy: -95.209 where: short stacking energy: -58.445 Base-Backbone interact. energy: -0.076 local terms energy: -106.936953 where: bonds (distance) C4'-P energy: -29.828 bonds (distance) P-C4' energy: -27.126 flat angles C4'-P-C4' energy: -22.808 flat angles P-C4'-P energy: -21.823 tors. eta vs tors. theta energy: -5.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -649.094378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.094378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.094378 (E_RNA) where: Base-Base interactions energy: -454.159 where: short stacking energy: -182.175 Base-Backbone interact. energy: -0.321 local terms energy: -194.614608 where: bonds (distance) C4'-P energy: -37.985 bonds (distance) P-C4' energy: -40.791 flat angles C4'-P-C4' energy: -42.090 flat angles P-C4'-P energy: -20.244 tors. eta vs tors. theta energy: -53.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -620.343997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.343997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.343997 (E_RNA) where: Base-Base interactions energy: -420.879 where: short stacking energy: -191.184 Base-Backbone interact. energy: -0.939 local terms energy: -198.525940 where: bonds (distance) C4'-P energy: -41.742 bonds (distance) P-C4' energy: -30.795 flat angles C4'-P-C4' energy: -43.054 flat angles P-C4'-P energy: -31.513 tors. eta vs tors. theta energy: -51.421 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: 2 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -589.691170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.691170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.691170 (E_RNA) where: Base-Base interactions energy: -403.612 where: short stacking energy: -159.119 Base-Backbone interact. energy: -0.786 local terms energy: -185.293294 where: bonds (distance) C4'-P energy: -35.751 bonds (distance) P-C4' energy: -37.187 flat angles C4'-P-C4' energy: -36.581 flat angles P-C4'-P energy: -27.087 tors. eta vs tors. theta energy: -48.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -552.616639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.616639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.616639 (E_RNA) where: Base-Base interactions energy: -369.169 where: short stacking energy: -153.658 Base-Backbone interact. energy: -0.114 local terms energy: -183.333810 where: bonds (distance) C4'-P energy: -41.613 bonds (distance) P-C4' energy: -37.374 flat angles C4'-P-C4' energy: -33.701 flat angles P-C4'-P energy: -30.157 tors. eta vs tors. theta energy: -40.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -529.609075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.609075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.609075 (E_RNA) where: Base-Base interactions energy: -350.808 where: short stacking energy: -163.082 Base-Backbone interact. energy: -0.940 local terms energy: -177.861691 where: bonds (distance) C4'-P energy: -36.255 bonds (distance) P-C4' energy: -33.934 flat angles C4'-P-C4' energy: -39.333 flat angles P-C4'-P energy: -19.445 tors. eta vs tors. theta energy: -48.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -465.553102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.553102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.553102 (E_RNA) where: Base-Base interactions energy: -309.779 where: short stacking energy: -136.410 Base-Backbone interact. energy: 0.167 local terms energy: -155.941226 where: bonds (distance) C4'-P energy: -29.498 bonds (distance) P-C4' energy: -27.367 flat angles C4'-P-C4' energy: -36.061 flat angles P-C4'-P energy: -23.738 tors. eta vs tors. theta energy: -39.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -436.160169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.160169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.160169 (E_RNA) where: Base-Base interactions energy: -296.149 where: short stacking energy: -125.725 Base-Backbone interact. energy: 1.833 local terms energy: -141.844805 where: bonds (distance) C4'-P energy: -31.346 bonds (distance) P-C4' energy: -35.272 flat angles C4'-P-C4' energy: -31.113 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -21.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -322.718529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.718529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.718529 (E_RNA) where: Base-Base interactions energy: -203.064 where: short stacking energy: -88.297 Base-Backbone interact. energy: -1.299 local terms energy: -118.355611 where: bonds (distance) C4'-P energy: -23.832 bonds (distance) P-C4' energy: -29.547 flat angles C4'-P-C4' energy: -34.813 flat angles P-C4'-P energy: -22.405 tors. eta vs tors. theta energy: -7.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -239.893844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.893844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.893844 (E_RNA) where: Base-Base interactions energy: -139.394 where: short stacking energy: -67.914 Base-Backbone interact. energy: -0.748 local terms energy: -99.751962 where: bonds (distance) C4'-P energy: -29.157 bonds (distance) P-C4' energy: -32.534 flat angles C4'-P-C4' energy: -21.249 flat angles P-C4'-P energy: -21.393 tors. eta vs tors. theta energy: 4.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -168.736207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.736207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.736207 (E_RNA) where: Base-Base interactions energy: -59.459 where: short stacking energy: -44.180 Base-Backbone interact. energy: -0.688 local terms energy: -108.589780 where: bonds (distance) C4'-P energy: -30.556 bonds (distance) P-C4' energy: -31.430 flat angles C4'-P-C4' energy: -33.862 flat angles P-C4'-P energy: -20.263 tors. eta vs tors. theta energy: 7.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -665.795703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.795703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.795703 (E_RNA) where: Base-Base interactions energy: -466.488 where: short stacking energy: -183.023 Base-Backbone interact. energy: -0.378 local terms energy: -198.929466 where: bonds (distance) C4'-P energy: -30.819 bonds (distance) P-C4' energy: -44.510 flat angles C4'-P-C4' energy: -45.228 flat angles P-C4'-P energy: -24.854 tors. eta vs tors. theta energy: -53.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -629.117682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.117682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.117682 (E_RNA) where: Base-Base interactions energy: -436.243 where: short stacking energy: -181.018 Base-Backbone interact. energy: -0.310 local terms energy: -192.564159 where: bonds (distance) C4'-P energy: -38.724 bonds (distance) P-C4' energy: -37.953 flat angles C4'-P-C4' energy: -40.081 flat angles P-C4'-P energy: -26.346 tors. eta vs tors. theta energy: -49.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -608.351944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.351944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.351944 (E_RNA) where: Base-Base interactions energy: -413.964 where: short stacking energy: -162.299 Base-Backbone interact. energy: -1.185 local terms energy: -193.202992 where: bonds (distance) C4'-P energy: -39.187 bonds (distance) P-C4' energy: -37.252 flat angles C4'-P-C4' energy: -38.752 flat angles P-C4'-P energy: -24.015 tors. eta vs tors. theta energy: -53.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -581.913663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.913663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.913663 (E_RNA) where: Base-Base interactions energy: -394.401 where: short stacking energy: -185.911 Base-Backbone interact. energy: -0.422 local terms energy: -187.090210 where: bonds (distance) C4'-P energy: -36.353 bonds (distance) P-C4' energy: -40.099 flat angles C4'-P-C4' energy: -39.845 flat angles P-C4'-P energy: -19.781 tors. eta vs tors. theta energy: -51.012 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: 10 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -505.435367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.435367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.435367 (E_RNA) where: Base-Base interactions energy: -330.368 where: short stacking energy: -143.447 Base-Backbone interact. energy: -0.124 local terms energy: -174.943092 where: bonds (distance) C4'-P energy: -34.679 bonds (distance) P-C4' energy: -38.694 flat angles C4'-P-C4' energy: -34.639 flat angles P-C4'-P energy: -25.826 tors. eta vs tors. theta energy: -41.105 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: 6, replica: 9 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -476.772617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.772617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.772617 (E_RNA) where: Base-Base interactions energy: -318.527 where: short stacking energy: -145.547 Base-Backbone interact. energy: -0.217 local terms energy: -158.027933 where: bonds (distance) C4'-P energy: -35.098 bonds (distance) P-C4' energy: -28.695 flat angles C4'-P-C4' energy: -33.514 flat angles P-C4'-P energy: -18.980 tors. eta vs tors. theta energy: -41.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -480.254822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.254822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.254822 (E_RNA) where: Base-Base interactions energy: -318.912 where: short stacking energy: -143.512 Base-Backbone interact. energy: -3.686 local terms energy: -157.657073 where: bonds (distance) C4'-P energy: -35.511 bonds (distance) P-C4' energy: -27.135 flat angles C4'-P-C4' energy: -38.047 flat angles P-C4'-P energy: -22.868 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: 8, replica: 8 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -336.339965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.339965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.339965 (E_RNA) where: Base-Base interactions energy: -208.695 where: short stacking energy: -92.140 Base-Backbone interact. energy: -0.391 local terms energy: -127.254093 where: bonds (distance) C4'-P energy: -32.757 bonds (distance) P-C4' energy: -29.976 flat angles C4'-P-C4' energy: -27.712 flat angles P-C4'-P energy: -22.159 tors. eta vs tors. theta energy: -14.652 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: 9, replica: 4 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -253.882630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.882630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.882630 (E_RNA) where: Base-Base interactions energy: -133.165 where: short stacking energy: -78.823 Base-Backbone interact. energy: -1.675 local terms energy: -119.042704 where: bonds (distance) C4'-P energy: -33.389 bonds (distance) P-C4' energy: -31.378 flat angles C4'-P-C4' energy: -30.168 flat angles P-C4'-P energy: -20.676 tors. eta vs tors. theta energy: -3.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -184.900354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.900354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.900354 (E_RNA) where: Base-Base interactions energy: -67.278 where: short stacking energy: -54.361 Base-Backbone interact. energy: 1.497 local terms energy: -119.118674 where: bonds (distance) C4'-P energy: -33.819 bonds (distance) P-C4' energy: -34.497 flat angles C4'-P-C4' energy: -30.336 flat angles P-C4'-P energy: -18.260 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: 3 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -667.646303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.646303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.646303 (E_RNA) where: Base-Base interactions energy: -460.965 where: short stacking energy: -179.550 Base-Backbone interact. energy: -1.224 local terms energy: -205.457315 where: bonds (distance) C4'-P energy: -38.342 bonds (distance) P-C4' energy: -41.684 flat angles C4'-P-C4' energy: -42.566 flat angles P-C4'-P energy: -27.120 tors. eta vs tors. theta energy: -55.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -628.825167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.825167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.825167 (E_RNA) where: Base-Base interactions energy: -429.066 where: short stacking energy: -178.844 Base-Backbone interact. energy: -0.259 local terms energy: -199.499545 where: bonds (distance) C4'-P energy: -29.732 bonds (distance) P-C4' energy: -42.010 flat angles C4'-P-C4' energy: -43.904 flat angles P-C4'-P energy: -28.260 tors. eta vs tors. theta energy: -55.594 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: 3, replica: 5 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -598.097825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.097825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.097825 (E_RNA) where: Base-Base interactions energy: -422.263 where: short stacking energy: -185.206 Base-Backbone interact. energy: 0.602 local terms energy: -176.436896 where: bonds (distance) C4'-P energy: -34.375 bonds (distance) P-C4' energy: -32.902 flat angles C4'-P-C4' energy: -39.155 flat angles P-C4'-P energy: -16.626 tors. eta vs tors. theta energy: -53.379 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: 2 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -599.685355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.685355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.685355 (E_RNA) where: Base-Base interactions energy: -416.812 where: short stacking energy: -173.640 Base-Backbone interact. energy: -1.176 local terms energy: -181.697242 where: bonds (distance) C4'-P energy: -29.530 bonds (distance) P-C4' energy: -29.967 flat angles C4'-P-C4' energy: -42.586 flat angles P-C4'-P energy: -28.903 tors. eta vs tors. theta energy: -50.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -537.472823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.472823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.472823 (E_RNA) where: Base-Base interactions energy: -365.203 where: short stacking energy: -166.138 Base-Backbone interact. energy: -0.476 local terms energy: -171.793701 where: bonds (distance) C4'-P energy: -32.026 bonds (distance) P-C4' energy: -36.684 flat angles C4'-P-C4' energy: -37.567 flat angles P-C4'-P energy: -23.479 tors. eta vs tors. theta energy: -42.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -469.052717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.052717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.052717 (E_RNA) where: Base-Base interactions energy: -319.523 where: short stacking energy: -148.664 Base-Backbone interact. energy: -0.290 local terms energy: -149.240002 where: bonds (distance) C4'-P energy: -35.203 bonds (distance) P-C4' energy: -19.484 flat angles C4'-P-C4' energy: -35.378 flat angles P-C4'-P energy: -27.395 tors. eta vs tors. theta energy: -31.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -365.135392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.135392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.135392 (E_RNA) where: Base-Base interactions energy: -231.116 where: short stacking energy: -106.071 Base-Backbone interact. energy: -1.534 local terms energy: -132.485071 where: bonds (distance) C4'-P energy: -37.108 bonds (distance) P-C4' energy: -28.367 flat angles C4'-P-C4' energy: -31.840 flat angles P-C4'-P energy: -23.636 tors. eta vs tors. theta energy: -11.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -391.099098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.099098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.099098 (E_RNA) where: Base-Base interactions energy: -237.068 where: short stacking energy: -108.829 Base-Backbone interact. energy: -1.080 local terms energy: -152.950402 where: bonds (distance) C4'-P energy: -35.955 bonds (distance) P-C4' energy: -37.094 flat angles C4'-P-C4' energy: -30.057 flat angles P-C4'-P energy: -22.165 tors. eta vs tors. theta energy: -27.680 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: 4 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -248.209229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.209229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.209229 (E_RNA) where: Base-Base interactions energy: -126.948 where: short stacking energy: -76.081 Base-Backbone interact. energy: -1.108 local terms energy: -120.152944 where: bonds (distance) C4'-P energy: -30.652 bonds (distance) P-C4' energy: -34.197 flat angles C4'-P-C4' energy: -29.923 flat angles P-C4'-P energy: -15.355 tors. eta vs tors. theta energy: -10.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -196.706264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.706264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.706264 (E_RNA) where: Base-Base interactions energy: -87.417 where: short stacking energy: -64.349 Base-Backbone interact. energy: -1.536 local terms energy: -107.753025 where: bonds (distance) C4'-P energy: -20.581 bonds (distance) P-C4' energy: -38.329 flat angles C4'-P-C4' energy: -32.148 flat angles P-C4'-P energy: -15.001 tors. eta vs tors. theta energy: -1.694 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: 3 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -653.101768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.101768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.101768 (E_RNA) where: Base-Base interactions energy: -452.815 where: short stacking energy: -186.047 Base-Backbone interact. energy: -0.031 local terms energy: -200.255635 where: bonds (distance) C4'-P energy: -38.868 bonds (distance) P-C4' energy: -40.337 flat angles C4'-P-C4' energy: -44.321 flat angles P-C4'-P energy: -23.915 tors. eta vs tors. theta energy: -52.815 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: 5 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -617.187818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.187818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.187818 (E_RNA) where: Base-Base interactions energy: -411.841 where: short stacking energy: -180.870 Base-Backbone interact. energy: -0.331 local terms energy: -205.016362 where: bonds (distance) C4'-P energy: -42.048 bonds (distance) P-C4' energy: -37.810 flat angles C4'-P-C4' energy: -39.874 flat angles P-C4'-P energy: -28.346 tors. eta vs tors. theta energy: -56.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -594.456261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.456261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.456261 (E_RNA) where: Base-Base interactions energy: -393.817 where: short stacking energy: -181.231 Base-Backbone interact. energy: 0.801 local terms energy: -201.439766 where: bonds (distance) C4'-P energy: -36.996 bonds (distance) P-C4' energy: -38.404 flat angles C4'-P-C4' energy: -43.800 flat angles P-C4'-P energy: -28.311 tors. eta vs tors. theta energy: -53.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -597.224763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.224763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.224763 (E_RNA) where: Base-Base interactions energy: -414.374 where: short stacking energy: -170.628 Base-Backbone interact. energy: -0.990 local terms energy: -181.860924 where: bonds (distance) C4'-P energy: -35.783 bonds (distance) P-C4' energy: -34.197 flat angles C4'-P-C4' energy: -42.948 flat angles P-C4'-P energy: -23.216 tors. eta vs tors. theta energy: -45.717 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: 275 Temperature: 1.100000 Total energy: -542.244640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.244640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.244640 (E_RNA) where: Base-Base interactions energy: -371.808 where: short stacking energy: -161.777 Base-Backbone interact. energy: -0.377 local terms energy: -170.059536 where: bonds (distance) C4'-P energy: -33.916 bonds (distance) P-C4' energy: -38.543 flat angles C4'-P-C4' energy: -35.946 flat angles P-C4'-P energy: -19.991 tors. eta vs tors. theta energy: -41.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -451.013695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.013695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.013695 (E_RNA) where: Base-Base interactions energy: -302.166 where: short stacking energy: -146.042 Base-Backbone interact. energy: -0.248 local terms energy: -148.598969 where: bonds (distance) C4'-P energy: -32.384 bonds (distance) P-C4' energy: -27.745 flat angles C4'-P-C4' energy: -36.534 flat angles P-C4'-P energy: -18.019 tors. eta vs tors. theta energy: -33.917 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: 8 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -379.514592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.514592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.514592 (E_RNA) where: Base-Base interactions energy: -230.335 where: short stacking energy: -102.715 Base-Backbone interact. energy: -0.532 local terms energy: -148.647577 where: bonds (distance) C4'-P energy: -24.265 bonds (distance) P-C4' energy: -43.941 flat angles C4'-P-C4' energy: -35.864 flat angles P-C4'-P energy: -17.396 tors. eta vs tors. theta energy: -27.181 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: 8, replica: 6 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -426.828511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.828511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.828511 (E_RNA) where: Base-Base interactions energy: -279.611 where: short stacking energy: -143.997 Base-Backbone interact. energy: -0.155 local terms energy: -147.062987 where: bonds (distance) C4'-P energy: -26.622 bonds (distance) P-C4' energy: -26.904 flat angles C4'-P-C4' energy: -34.562 flat angles P-C4'-P energy: -23.004 tors. eta vs tors. theta energy: -35.972 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: 4 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -249.033375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.033375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.033375 (E_RNA) where: Base-Base interactions energy: -129.133 where: short stacking energy: -73.581 Base-Backbone interact. energy: -2.452 local terms energy: -117.448597 where: bonds (distance) C4'-P energy: -33.793 bonds (distance) P-C4' energy: -32.621 flat angles C4'-P-C4' energy: -20.578 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: -7.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -166.070719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.070719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.070719 (E_RNA) where: Base-Base interactions energy: -57.024 where: short stacking energy: -50.697 Base-Backbone interact. energy: -3.181 local terms energy: -105.865182 where: bonds (distance) C4'-P energy: -28.356 bonds (distance) P-C4' energy: -25.773 flat angles C4'-P-C4' energy: -36.177 flat angles P-C4'-P energy: -14.046 tors. eta vs tors. theta energy: -1.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -645.027336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.027336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.027336 (E_RNA) where: Base-Base interactions energy: -440.808 where: short stacking energy: -185.837 Base-Backbone interact. energy: 1.248 local terms energy: -205.466837 where: bonds (distance) C4'-P energy: -32.068 bonds (distance) P-C4' energy: -39.398 flat angles C4'-P-C4' energy: -46.675 flat angles P-C4'-P energy: -32.995 tors. eta vs tors. theta energy: -54.330 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: 276 Temperature: 0.950000 Total energy: -606.393763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.393763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.393763 (E_RNA) where: Base-Base interactions energy: -416.010 where: short stacking energy: -178.793 Base-Backbone interact. energy: -0.123 local terms energy: -190.260976 where: bonds (distance) C4'-P energy: -32.955 bonds (distance) P-C4' energy: -33.106 flat angles C4'-P-C4' energy: -43.608 flat angles P-C4'-P energy: -27.735 tors. eta vs tors. theta energy: -52.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -594.287026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.287026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.287026 (E_RNA) where: Base-Base interactions energy: -407.558 where: short stacking energy: -155.177 Base-Backbone interact. energy: -0.395 local terms energy: -186.333704 where: bonds (distance) C4'-P energy: -35.994 bonds (distance) P-C4' energy: -35.836 flat angles C4'-P-C4' energy: -33.509 flat angles P-C4'-P energy: -29.562 tors. eta vs tors. theta energy: -51.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -595.719125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.719125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.719125 (E_RNA) where: Base-Base interactions energy: -400.484 where: short stacking energy: -191.782 Base-Backbone interact. energy: -0.012 local terms energy: -195.223436 where: bonds (distance) C4'-P energy: -40.315 bonds (distance) P-C4' energy: -34.037 flat angles C4'-P-C4' energy: -39.893 flat angles P-C4'-P energy: -27.976 tors. eta vs tors. theta energy: -53.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -554.124030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.124030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.124030 (E_RNA) where: Base-Base interactions energy: -372.767 where: short stacking energy: -159.419 Base-Backbone interact. energy: 1.844 local terms energy: -183.201193 where: bonds (distance) C4'-P energy: -32.383 bonds (distance) P-C4' energy: -35.808 flat angles C4'-P-C4' energy: -46.166 flat angles P-C4'-P energy: -18.057 tors. eta vs tors. theta energy: -50.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -425.416495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.416495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.416495 (E_RNA) where: Base-Base interactions energy: -273.064 where: short stacking energy: -128.033 Base-Backbone interact. energy: -0.323 local terms energy: -152.029587 where: bonds (distance) C4'-P energy: -28.643 bonds (distance) P-C4' energy: -28.531 flat angles C4'-P-C4' energy: -35.591 flat angles P-C4'-P energy: -20.559 tors. eta vs tors. theta energy: -38.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -415.301736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.301736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.301736 (E_RNA) where: Base-Base interactions energy: -272.761 where: short stacking energy: -122.955 Base-Backbone interact. energy: 1.756 local terms energy: -144.296492 where: bonds (distance) C4'-P energy: -31.809 bonds (distance) P-C4' energy: -34.317 flat angles C4'-P-C4' energy: -34.577 flat angles P-C4'-P energy: -20.742 tors. eta vs tors. theta energy: -22.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -367.283670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.283670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.283670 (E_RNA) where: Base-Base interactions energy: -221.396 where: short stacking energy: -99.468 Base-Backbone interact. energy: 1.636 local terms energy: -147.523955 where: bonds (distance) C4'-P energy: -29.527 bonds (distance) P-C4' energy: -32.278 flat angles C4'-P-C4' energy: -32.641 flat angles P-C4'-P energy: -28.066 tors. eta vs tors. theta energy: -25.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -269.329782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.329782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.329782 (E_RNA) where: Base-Base interactions energy: -150.189 where: short stacking energy: -83.614 Base-Backbone interact. energy: 0.004 local terms energy: -119.144800 where: bonds (distance) C4'-P energy: -28.298 bonds (distance) P-C4' energy: -29.967 flat angles C4'-P-C4' energy: -27.467 flat angles P-C4'-P energy: -22.612 tors. eta vs tors. theta energy: -10.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -164.945835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.945835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.945835 (E_RNA) where: Base-Base interactions energy: -63.331 where: short stacking energy: -60.275 Base-Backbone interact. energy: -0.927 local terms energy: -100.687663 where: bonds (distance) C4'-P energy: -25.964 bonds (distance) P-C4' energy: -23.743 flat angles C4'-P-C4' energy: -30.647 flat angles P-C4'-P energy: -14.421 tors. eta vs tors. theta energy: -5.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -641.418531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.418531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.418531 (E_RNA) where: Base-Base interactions energy: -453.441 where: short stacking energy: -185.674 Base-Backbone interact. energy: -0.980 local terms energy: -186.997241 where: bonds (distance) C4'-P energy: -40.287 bonds (distance) P-C4' energy: -35.310 flat angles C4'-P-C4' energy: -39.236 flat angles P-C4'-P energy: -17.634 tors. eta vs tors. theta energy: -54.530 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: 5 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -621.403785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.403785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.403785 (E_RNA) where: Base-Base interactions energy: -412.754 where: short stacking energy: -178.918 Base-Backbone interact. energy: -0.285 local terms energy: -208.364847 where: bonds (distance) C4'-P energy: -40.588 bonds (distance) P-C4' energy: -39.026 flat angles C4'-P-C4' energy: -44.279 flat angles P-C4'-P energy: -30.062 tors. eta vs tors. theta energy: -54.409 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: 2 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -623.741603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.741603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.741603 (E_RNA) where: Base-Base interactions energy: -435.658 where: short stacking energy: -173.662 Base-Backbone interact. energy: -0.207 local terms energy: -187.876661 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -34.682 flat angles C4'-P-C4' energy: -42.825 flat angles P-C4'-P energy: -27.312 tors. eta vs tors. theta energy: -54.807 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: 4, replica: 7 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -561.015039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.015039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.015039 (E_RNA) where: Base-Base interactions energy: -388.504 where: short stacking energy: -159.026 Base-Backbone interact. energy: -0.205 local terms energy: -172.305553 where: bonds (distance) C4'-P energy: -29.111 bonds (distance) P-C4' energy: -33.091 flat angles C4'-P-C4' energy: -34.930 flat angles P-C4'-P energy: -27.388 tors. eta vs tors. theta energy: -47.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -582.995341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.995341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.995341 (E_RNA) where: Base-Base interactions energy: -397.697 where: short stacking energy: -165.112 Base-Backbone interact. energy: -0.160 local terms energy: -185.137751 where: bonds (distance) C4'-P energy: -36.077 bonds (distance) P-C4' energy: -30.916 flat angles C4'-P-C4' energy: -40.723 flat angles P-C4'-P energy: -29.806 tors. eta vs tors. theta energy: -47.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -438.020522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.020522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.020522 (E_RNA) where: Base-Base interactions energy: -270.228 where: short stacking energy: -129.713 Base-Backbone interact. energy: -0.160 local terms energy: -167.632060 where: bonds (distance) C4'-P energy: -33.007 bonds (distance) P-C4' energy: -37.137 flat angles C4'-P-C4' energy: -38.213 flat angles P-C4'-P energy: -22.113 tors. eta vs tors. theta energy: -37.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -390.033340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.033340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.033340 (E_RNA) where: Base-Base interactions energy: -242.572 where: short stacking energy: -105.685 Base-Backbone interact. energy: -1.345 local terms energy: -146.116839 where: bonds (distance) C4'-P energy: -32.680 bonds (distance) P-C4' energy: -34.542 flat angles C4'-P-C4' energy: -34.638 flat angles P-C4'-P energy: -23.953 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: 8, replica: 8 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -405.269194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.269194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.269194 (E_RNA) where: Base-Base interactions energy: -265.211 where: short stacking energy: -125.978 Base-Backbone interact. energy: -0.144 local terms energy: -139.915108 where: bonds (distance) C4'-P energy: -33.105 bonds (distance) P-C4' energy: -36.465 flat angles C4'-P-C4' energy: -34.284 flat angles P-C4'-P energy: -14.341 tors. eta vs tors. theta energy: -21.719 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: 4 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -279.684922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.684922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.684922 (E_RNA) where: Base-Base interactions energy: -150.182 where: short stacking energy: -85.145 Base-Backbone interact. energy: -0.873 local terms energy: -128.629186 where: bonds (distance) C4'-P energy: -29.473 bonds (distance) P-C4' energy: -31.077 flat angles C4'-P-C4' energy: -31.262 flat angles P-C4'-P energy: -19.684 tors. eta vs tors. theta energy: -17.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -178.434915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.434915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.434915 (E_RNA) where: Base-Base interactions energy: -58.700 where: short stacking energy: -41.183 Base-Backbone interact. energy: -0.575 local terms energy: -119.159808 where: bonds (distance) C4'-P energy: -37.556 bonds (distance) P-C4' energy: -25.807 flat angles C4'-P-C4' energy: -34.676 flat angles P-C4'-P energy: -24.441 tors. eta vs tors. theta energy: 3.320 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: 3 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -643.611527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.611527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.611527 (E_RNA) where: Base-Base interactions energy: -440.441 where: short stacking energy: -174.797 Base-Backbone interact. energy: -1.925 local terms energy: -201.245720 where: bonds (distance) C4'-P energy: -40.601 bonds (distance) P-C4' energy: -36.642 flat angles C4'-P-C4' energy: -43.500 flat angles P-C4'-P energy: -29.233 tors. eta vs tors. theta energy: -51.269 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: 5 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -603.790628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.790628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.790628 (E_RNA) where: Base-Base interactions energy: -407.918 where: short stacking energy: -182.599 Base-Backbone interact. energy: -0.209 local terms energy: -195.663339 where: bonds (distance) C4'-P energy: -40.217 bonds (distance) P-C4' energy: -38.496 flat angles C4'-P-C4' energy: -35.356 flat angles P-C4'-P energy: -26.056 tors. eta vs tors. theta energy: -55.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -582.576341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.576341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.576341 (E_RNA) where: Base-Base interactions energy: -406.496 where: short stacking energy: -162.907 Base-Backbone interact. energy: -3.187 local terms energy: -172.892987 where: bonds (distance) C4'-P energy: -37.835 bonds (distance) P-C4' energy: -29.852 flat angles C4'-P-C4' energy: -37.390 flat angles P-C4'-P energy: -18.972 tors. eta vs tors. theta energy: -48.844 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: 7 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -570.712116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.712116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.712116 (E_RNA) where: Base-Base interactions energy: -383.149 where: short stacking energy: -169.069 Base-Backbone interact. energy: -0.309 local terms energy: -187.254791 where: bonds (distance) C4'-P energy: -31.005 bonds (distance) P-C4' energy: -41.481 flat angles C4'-P-C4' energy: -40.224 flat angles P-C4'-P energy: -24.019 tors. eta vs tors. theta energy: -50.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -583.936627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.936627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.936627 (E_RNA) where: Base-Base interactions energy: -400.999 where: short stacking energy: -171.248 Base-Backbone interact. energy: -0.536 local terms energy: -182.402497 where: bonds (distance) C4'-P energy: -34.271 bonds (distance) P-C4' energy: -35.218 flat angles C4'-P-C4' energy: -37.649 flat angles P-C4'-P energy: -24.979 tors. eta vs tors. theta energy: -50.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -426.484253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.484253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.484253 (E_RNA) where: Base-Base interactions energy: -265.062 where: short stacking energy: -120.639 Base-Backbone interact. energy: -0.272 local terms energy: -161.150545 where: bonds (distance) C4'-P energy: -37.905 bonds (distance) P-C4' energy: -38.336 flat angles C4'-P-C4' energy: -31.804 flat angles P-C4'-P energy: -22.915 tors. eta vs tors. theta energy: -30.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -457.987848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.987848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.987848 (E_RNA) where: Base-Base interactions energy: -289.548 where: short stacking energy: -137.715 Base-Backbone interact. energy: -1.400 local terms energy: -167.039573 where: bonds (distance) C4'-P energy: -35.403 bonds (distance) P-C4' energy: -31.605 flat angles C4'-P-C4' energy: -41.415 flat angles P-C4'-P energy: -25.634 tors. eta vs tors. theta energy: -32.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -408.735198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.735198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.735198 (E_RNA) where: Base-Base interactions energy: -264.422 where: short stacking energy: -112.169 Base-Backbone interact. energy: 0.859 local terms energy: -145.171866 where: bonds (distance) C4'-P energy: -38.785 bonds (distance) P-C4' energy: -35.551 flat angles C4'-P-C4' energy: -25.771 flat angles P-C4'-P energy: -20.024 tors. eta vs tors. theta energy: -25.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -246.986263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.986263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.986263 (E_RNA) where: Base-Base interactions energy: -126.111 where: short stacking energy: -63.321 Base-Backbone interact. energy: -2.473 local terms energy: -118.402522 where: bonds (distance) C4'-P energy: -27.551 bonds (distance) P-C4' energy: -31.912 flat angles C4'-P-C4' energy: -30.569 flat angles P-C4'-P energy: -25.749 tors. eta vs tors. theta energy: -2.622 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: 1 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -168.314576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.314576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.314576 (E_RNA) where: Base-Base interactions energy: -66.763 where: short stacking energy: -61.217 Base-Backbone interact. energy: 1.795 local terms energy: -103.346327 where: bonds (distance) C4'-P energy: -18.726 bonds (distance) P-C4' energy: -33.577 flat angles C4'-P-C4' energy: -29.008 flat angles P-C4'-P energy: -25.070 tors. eta vs tors. theta energy: 3.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -649.260067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.260067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.260067 (E_RNA) where: Base-Base interactions energy: -445.845 where: short stacking energy: -188.052 Base-Backbone interact. energy: -1.229 local terms energy: -202.185815 where: bonds (distance) C4'-P energy: -39.577 bonds (distance) P-C4' energy: -41.224 flat angles C4'-P-C4' energy: -42.825 flat angles P-C4'-P energy: -27.840 tors. eta vs tors. theta energy: -50.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -600.024304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.024304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.024304 (E_RNA) where: Base-Base interactions energy: -414.472 where: short stacking energy: -175.843 Base-Backbone interact. energy: -0.716 local terms energy: -184.836048 where: bonds (distance) C4'-P energy: -28.316 bonds (distance) P-C4' energy: -38.290 flat angles C4'-P-C4' energy: -40.953 flat angles P-C4'-P energy: -28.593 tors. eta vs tors. theta energy: -48.684 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: 279 Temperature: 1.000000 Total energy: -594.402954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.402954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.402954 (E_RNA) where: Base-Base interactions energy: -424.069 where: short stacking energy: -166.486 Base-Backbone interact. energy: 1.635 local terms energy: -171.968893 where: bonds (distance) C4'-P energy: -32.437 bonds (distance) P-C4' energy: -32.140 flat angles C4'-P-C4' energy: -35.265 flat angles P-C4'-P energy: -22.488 tors. eta vs tors. theta energy: -49.639 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: 10 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -588.203194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.203194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.203194 (E_RNA) where: Base-Base interactions energy: -401.873 where: short stacking energy: -159.792 Base-Backbone interact. energy: -0.935 local terms energy: -185.395699 where: bonds (distance) C4'-P energy: -36.192 bonds (distance) P-C4' energy: -33.439 flat angles C4'-P-C4' energy: -41.040 flat angles P-C4'-P energy: -28.051 tors. eta vs tors. theta energy: -46.673 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: 7 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -586.748921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.748921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.748921 (E_RNA) where: Base-Base interactions energy: -407.252 where: short stacking energy: -177.514 Base-Backbone interact. energy: -0.274 local terms energy: -179.223133 where: bonds (distance) C4'-P energy: -30.109 bonds (distance) P-C4' energy: -37.679 flat angles C4'-P-C4' energy: -34.846 flat angles P-C4'-P energy: -24.460 tors. eta vs tors. theta energy: -52.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -445.131770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.131770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.131770 (E_RNA) where: Base-Base interactions energy: -296.026 where: short stacking energy: -131.331 Base-Backbone interact. energy: -0.981 local terms energy: -148.124440 where: bonds (distance) C4'-P energy: -29.356 bonds (distance) P-C4' energy: -34.847 flat angles C4'-P-C4' energy: -35.634 flat angles P-C4'-P energy: -21.130 tors. eta vs tors. theta energy: -27.158 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: 9 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -461.965615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.965615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.965615 (E_RNA) where: Base-Base interactions energy: -308.264 where: short stacking energy: -133.911 Base-Backbone interact. energy: -1.304 local terms energy: -152.398015 where: bonds (distance) C4'-P energy: -38.440 bonds (distance) P-C4' energy: -29.606 flat angles C4'-P-C4' energy: -32.465 flat angles P-C4'-P energy: -24.130 tors. eta vs tors. theta energy: -27.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -367.251593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.251593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.251593 (E_RNA) where: Base-Base interactions energy: -252.015 where: short stacking energy: -119.585 Base-Backbone interact. energy: 0.220 local terms energy: -115.457211 where: bonds (distance) C4'-P energy: -30.309 bonds (distance) P-C4' energy: -25.372 flat angles C4'-P-C4' energy: -21.809 flat angles P-C4'-P energy: -15.177 tors. eta vs tors. theta energy: -22.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -246.869495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.869495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.869495 (E_RNA) where: Base-Base interactions energy: -127.892 where: short stacking energy: -80.238 Base-Backbone interact. energy: -0.772 local terms energy: -118.205407 where: bonds (distance) C4'-P energy: -22.331 bonds (distance) P-C4' energy: -32.288 flat angles C4'-P-C4' energy: -33.179 flat angles P-C4'-P energy: -22.565 tors. eta vs tors. theta energy: -7.843 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: 1 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -168.755016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.755016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.755016 (E_RNA) where: Base-Base interactions energy: -74.855 where: short stacking energy: -67.284 Base-Backbone interact. energy: 0.183 local terms energy: -94.083241 where: bonds (distance) C4'-P energy: -28.019 bonds (distance) P-C4' energy: -40.206 flat angles C4'-P-C4' energy: -22.480 flat angles P-C4'-P energy: -6.575 tors. eta vs tors. theta energy: 3.197 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: 5 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -638.511657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.511657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.511657 (E_RNA) where: Base-Base interactions energy: -434.012 where: short stacking energy: -181.552 Base-Backbone interact. energy: -0.469 local terms energy: -204.031203 where: bonds (distance) C4'-P energy: -36.838 bonds (distance) P-C4' energy: -36.224 flat angles C4'-P-C4' energy: -42.305 flat angles P-C4'-P energy: -33.351 tors. eta vs tors. theta energy: -55.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -624.965503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.965503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.965503 (E_RNA) where: Base-Base interactions energy: -435.982 where: short stacking energy: -179.436 Base-Backbone interact. energy: 0.022 local terms energy: -189.005328 where: bonds (distance) C4'-P energy: -31.787 bonds (distance) P-C4' energy: -36.371 flat angles C4'-P-C4' energy: -43.056 flat angles P-C4'-P energy: -26.102 tors. eta vs tors. theta energy: -51.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -595.747216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.747216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.747216 (E_RNA) where: Base-Base interactions energy: -419.841 where: short stacking energy: -163.603 Base-Backbone interact. energy: -1.818 local terms energy: -174.088419 where: bonds (distance) C4'-P energy: -31.984 bonds (distance) P-C4' energy: -34.921 flat angles C4'-P-C4' energy: -39.106 flat angles P-C4'-P energy: -16.322 tors. eta vs tors. theta energy: -51.756 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: 10 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -567.900236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.900236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.900236 (E_RNA) where: Base-Base interactions energy: -393.513 where: short stacking energy: -171.747 Base-Backbone interact. energy: -1.360 local terms energy: -173.027284 where: bonds (distance) C4'-P energy: -25.487 bonds (distance) P-C4' energy: -34.834 flat angles C4'-P-C4' energy: -34.724 flat angles P-C4'-P energy: -28.221 tors. eta vs tors. theta energy: -49.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -580.926768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.926768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.926768 (E_RNA) where: Base-Base interactions energy: -390.633 where: short stacking energy: -169.884 Base-Backbone interact. energy: 0.019 local terms energy: -190.312322 where: bonds (distance) C4'-P energy: -30.772 bonds (distance) P-C4' energy: -32.777 flat angles C4'-P-C4' energy: -40.337 flat angles P-C4'-P energy: -32.526 tors. eta vs tors. theta energy: -53.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -477.871491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.871491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.871491 (E_RNA) where: Base-Base interactions energy: -308.633 where: short stacking energy: -147.780 Base-Backbone interact. energy: 0.024 local terms energy: -169.262423 where: bonds (distance) C4'-P energy: -40.287 bonds (distance) P-C4' energy: -29.584 flat angles C4'-P-C4' energy: -40.563 flat angles P-C4'-P energy: -21.138 tors. eta vs tors. theta energy: -37.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -478.712972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.712972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.712972 (E_RNA) where: Base-Base interactions energy: -317.462 where: short stacking energy: -133.727 Base-Backbone interact. energy: 0.966 local terms energy: -162.216032 where: bonds (distance) C4'-P energy: -36.370 bonds (distance) P-C4' energy: -34.836 flat angles C4'-P-C4' energy: -29.783 flat angles P-C4'-P energy: -26.948 tors. eta vs tors. theta energy: -34.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -354.340537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.340537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.340537 (E_RNA) where: Base-Base interactions energy: -224.904 where: short stacking energy: -99.790 Base-Backbone interact. energy: -1.147 local terms energy: -128.290326 where: bonds (distance) C4'-P energy: -28.943 bonds (distance) P-C4' energy: -30.752 flat angles C4'-P-C4' energy: -34.260 flat angles P-C4'-P energy: -15.994 tors. eta vs tors. theta energy: -18.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -270.346720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.346720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.346720 (E_RNA) where: Base-Base interactions energy: -150.864 where: short stacking energy: -91.827 Base-Backbone interact. energy: -0.288 local terms energy: -119.194961 where: bonds (distance) C4'-P energy: -27.936 bonds (distance) P-C4' energy: -22.342 flat angles C4'-P-C4' energy: -29.094 flat angles P-C4'-P energy: -19.560 tors. eta vs tors. theta energy: -20.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -166.340082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.340082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.340082 (E_RNA) where: Base-Base interactions energy: -45.270 where: short stacking energy: -42.265 Base-Backbone interact. energy: -0.018 local terms energy: -121.052040 where: bonds (distance) C4'-P energy: -28.948 bonds (distance) P-C4' energy: -42.139 flat angles C4'-P-C4' energy: -29.009 flat angles P-C4'-P energy: -22.476 tors. eta vs tors. theta energy: 1.520 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: 281 Temperature: 0.900000 Total energy: -638.043493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.043493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.043493 (E_RNA) where: Base-Base interactions energy: -441.813 where: short stacking energy: -178.869 Base-Backbone interact. energy: -0.521 local terms energy: -195.709128 where: bonds (distance) C4'-P energy: -35.629 bonds (distance) P-C4' energy: -33.754 flat angles C4'-P-C4' energy: -44.681 flat angles P-C4'-P energy: -25.611 tors. eta vs tors. theta energy: -56.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -609.183419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.183419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.183419 (E_RNA) where: Base-Base interactions energy: -426.835 where: short stacking energy: -176.558 Base-Backbone interact. energy: -1.106 local terms energy: -181.242404 where: bonds (distance) C4'-P energy: -38.721 bonds (distance) P-C4' energy: -35.307 flat angles C4'-P-C4' energy: -39.191 flat angles P-C4'-P energy: -22.400 tors. eta vs tors. theta energy: -45.623 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: 2 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -585.956071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.956071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.956071 (E_RNA) where: Base-Base interactions energy: -403.236 where: short stacking energy: -160.180 Base-Backbone interact. energy: 0.205 local terms energy: -182.925238 where: bonds (distance) C4'-P energy: -38.085 bonds (distance) P-C4' energy: -37.540 flat angles C4'-P-C4' energy: -38.909 flat angles P-C4'-P energy: -25.638 tors. eta vs tors. theta energy: -42.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -587.647117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.647117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.647117 (E_RNA) where: Base-Base interactions energy: -398.350 where: short stacking energy: -168.065 Base-Backbone interact. energy: -0.516 local terms energy: -188.780467 where: bonds (distance) C4'-P energy: -33.248 bonds (distance) P-C4' energy: -41.204 flat angles C4'-P-C4' energy: -38.821 flat angles P-C4'-P energy: -21.980 tors. eta vs tors. theta energy: -53.527 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: 7 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -593.361078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.361078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.361078 (E_RNA) where: Base-Base interactions energy: -412.865 where: short stacking energy: -166.629 Base-Backbone interact. energy: -0.781 local terms energy: -179.715466 where: bonds (distance) C4'-P energy: -31.597 bonds (distance) P-C4' energy: -28.088 flat angles C4'-P-C4' energy: -44.600 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -52.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -485.994722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.994722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.994722 (E_RNA) where: Base-Base interactions energy: -317.660 where: short stacking energy: -138.503 Base-Backbone interact. energy: -0.155 local terms energy: -168.179331 where: bonds (distance) C4'-P energy: -34.697 bonds (distance) P-C4' energy: -35.924 flat angles C4'-P-C4' energy: -33.395 flat angles P-C4'-P energy: -25.701 tors. eta vs tors. theta energy: -38.463 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: 8 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -453.031362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.031362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.031362 (E_RNA) where: Base-Base interactions energy: -301.634 where: short stacking energy: -142.765 Base-Backbone interact. energy: 0.117 local terms energy: -151.514034 where: bonds (distance) C4'-P energy: -30.707 bonds (distance) P-C4' energy: -39.806 flat angles C4'-P-C4' energy: -30.816 flat angles P-C4'-P energy: -13.953 tors. eta vs tors. theta energy: -36.233 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: 8, replica: 6 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -375.165713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.165713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.165713 (E_RNA) where: Base-Base interactions energy: -233.583 where: short stacking energy: -106.315 Base-Backbone interact. energy: -0.419 local terms energy: -141.163725 where: bonds (distance) C4'-P energy: -27.451 bonds (distance) P-C4' energy: -32.900 flat angles C4'-P-C4' energy: -24.953 flat angles P-C4'-P energy: -27.932 tors. eta vs tors. theta energy: -27.927 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: 9, replica: 4 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -248.825819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.825819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.825819 (E_RNA) where: Base-Base interactions energy: -130.270 where: short stacking energy: -74.902 Base-Backbone interact. energy: -0.643 local terms energy: -117.912374 where: bonds (distance) C4'-P energy: -29.730 bonds (distance) P-C4' energy: -33.178 flat angles C4'-P-C4' energy: -30.677 flat angles P-C4'-P energy: -19.009 tors. eta vs tors. theta energy: -5.319 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: 1 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -175.831874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.831874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.831874 (E_RNA) where: Base-Base interactions energy: -70.026 where: short stacking energy: -63.377 Base-Backbone interact. energy: -1.336 local terms energy: -104.469562 where: bonds (distance) C4'-P energy: -34.913 bonds (distance) P-C4' energy: -30.760 flat angles C4'-P-C4' energy: -21.029 flat angles P-C4'-P energy: -19.717 tors. eta vs tors. theta energy: 1.949 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: 3 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -629.643944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.643944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.643944 (E_RNA) where: Base-Base interactions energy: -439.253 where: short stacking energy: -180.241 Base-Backbone interact. energy: 1.090 local terms energy: -191.481565 where: bonds (distance) C4'-P energy: -40.358 bonds (distance) P-C4' energy: -38.964 flat angles C4'-P-C4' energy: -39.524 flat angles P-C4'-P energy: -27.106 tors. eta vs tors. theta energy: -45.530 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: 5 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -613.353045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.353045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.353045 (E_RNA) where: Base-Base interactions energy: -419.512 where: short stacking energy: -174.244 Base-Backbone interact. energy: -1.052 local terms energy: -192.788954 where: bonds (distance) C4'-P energy: -36.507 bonds (distance) P-C4' energy: -34.595 flat angles C4'-P-C4' energy: -43.897 flat angles P-C4'-P energy: -29.351 tors. eta vs tors. theta energy: -48.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -576.513470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.513470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.513470 (E_RNA) where: Base-Base interactions energy: -397.371 where: short stacking energy: -163.625 Base-Backbone interact. energy: -0.573 local terms energy: -178.569981 where: bonds (distance) C4'-P energy: -32.994 bonds (distance) P-C4' energy: -33.210 flat angles C4'-P-C4' energy: -43.841 flat angles P-C4'-P energy: -23.080 tors. eta vs tors. theta energy: -45.445 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: 4, replica: 10 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -590.796249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.796249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.796249 (E_RNA) where: Base-Base interactions energy: -402.196 where: short stacking energy: -174.072 Base-Backbone interact. energy: -1.297 local terms energy: -187.303172 where: bonds (distance) C4'-P energy: -32.490 bonds (distance) P-C4' energy: -34.375 flat angles C4'-P-C4' energy: -35.311 flat angles P-C4'-P energy: -29.226 tors. eta vs tors. theta energy: -55.901 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: 7 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -574.063111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.063111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.063111 (E_RNA) where: Base-Base interactions energy: -383.496 where: short stacking energy: -159.656 Base-Backbone interact. energy: -0.657 local terms energy: -189.909422 where: bonds (distance) C4'-P energy: -33.251 bonds (distance) P-C4' energy: -38.957 flat angles C4'-P-C4' energy: -34.540 flat angles P-C4'-P energy: -30.787 tors. eta vs tors. theta energy: -52.375 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: 9 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -515.727679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.727679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.727679 (E_RNA) where: Base-Base interactions energy: -338.256 where: short stacking energy: -137.758 Base-Backbone interact. energy: -1.122 local terms energy: -176.350033 where: bonds (distance) C4'-P energy: -37.355 bonds (distance) P-C4' energy: -35.904 flat angles C4'-P-C4' energy: -28.702 flat angles P-C4'-P energy: -31.697 tors. eta vs tors. theta energy: -42.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -450.014989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.014989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.014989 (E_RNA) where: Base-Base interactions energy: -299.204 where: short stacking energy: -146.895 Base-Backbone interact. energy: -2.517 local terms energy: -148.294413 where: bonds (distance) C4'-P energy: -28.920 bonds (distance) P-C4' energy: -29.692 flat angles C4'-P-C4' energy: -36.142 flat angles P-C4'-P energy: -21.276 tors. eta vs tors. theta energy: -32.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -329.096728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.096728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.096728 (E_RNA) where: Base-Base interactions energy: -193.195 where: short stacking energy: -98.460 Base-Backbone interact. energy: -0.972 local terms energy: -134.929620 where: bonds (distance) C4'-P energy: -33.791 bonds (distance) P-C4' energy: -34.395 flat angles C4'-P-C4' energy: -35.931 flat angles P-C4'-P energy: -18.181 tors. eta vs tors. theta energy: -12.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -250.530108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.530108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.530108 (E_RNA) where: Base-Base interactions energy: -135.801 where: short stacking energy: -78.146 Base-Backbone interact. energy: -0.277 local terms energy: -114.452294 where: bonds (distance) C4'-P energy: -27.918 bonds (distance) P-C4' energy: -33.523 flat angles C4'-P-C4' energy: -28.902 flat angles P-C4'-P energy: -13.244 tors. eta vs tors. theta energy: -10.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -172.360658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.360658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.360658 (E_RNA) where: Base-Base interactions energy: -63.252 where: short stacking energy: -45.861 Base-Backbone interact. energy: 0.691 local terms energy: -109.799507 where: bonds (distance) C4'-P energy: -34.484 bonds (distance) P-C4' energy: -35.675 flat angles C4'-P-C4' energy: -28.398 flat angles P-C4'-P energy: -14.885 tors. eta vs tors. theta energy: 3.642 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: 3 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -643.599836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.599836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.599836 (E_RNA) where: Base-Base interactions energy: -443.944 where: short stacking energy: -182.903 Base-Backbone interact. energy: -1.410 local terms energy: -198.246578 where: bonds (distance) C4'-P energy: -38.834 bonds (distance) P-C4' energy: -36.024 flat angles C4'-P-C4' energy: -42.150 flat angles P-C4'-P energy: -29.715 tors. eta vs tors. theta energy: -51.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -626.884209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.884209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.884209 (E_RNA) where: Base-Base interactions energy: -423.234 where: short stacking energy: -180.558 Base-Backbone interact. energy: -0.583 local terms energy: -203.067800 where: bonds (distance) C4'-P energy: -37.743 bonds (distance) P-C4' energy: -37.214 flat angles C4'-P-C4' energy: -42.133 flat angles P-C4'-P energy: -28.979 tors. eta vs tors. theta energy: -56.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -600.273249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.273249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.273249 (E_RNA) where: Base-Base interactions energy: -417.892 where: short stacking energy: -164.083 Base-Backbone interact. energy: -0.502 local terms energy: -181.880075 where: bonds (distance) C4'-P energy: -38.396 bonds (distance) P-C4' energy: -35.371 flat angles C4'-P-C4' energy: -32.690 flat angles P-C4'-P energy: -22.029 tors. eta vs tors. theta energy: -53.394 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: 10 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -576.739404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.739404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.739404 (E_RNA) where: Base-Base interactions energy: -399.762 where: short stacking energy: -166.371 Base-Backbone interact. energy: 0.255 local terms energy: -177.232102 where: bonds (distance) C4'-P energy: -34.613 bonds (distance) P-C4' energy: -38.316 flat angles C4'-P-C4' energy: -38.097 flat angles P-C4'-P energy: -18.779 tors. eta vs tors. theta energy: -47.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -571.183524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.183524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.183524 (E_RNA) where: Base-Base interactions energy: -390.012 where: short stacking energy: -160.995 Base-Backbone interact. energy: -1.771 local terms energy: -179.400086 where: bonds (distance) C4'-P energy: -32.675 bonds (distance) P-C4' energy: -40.049 flat angles C4'-P-C4' energy: -34.832 flat angles P-C4'-P energy: -26.104 tors. eta vs tors. theta energy: -45.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -526.658601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.658601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.658601 (E_RNA) where: Base-Base interactions energy: -341.058 where: short stacking energy: -149.935 Base-Backbone interact. energy: -1.163 local terms energy: -184.437489 where: bonds (distance) C4'-P energy: -35.889 bonds (distance) P-C4' energy: -34.407 flat angles C4'-P-C4' energy: -40.262 flat angles P-C4'-P energy: -28.823 tors. eta vs tors. theta energy: -45.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -448.989446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.989446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.989446 (E_RNA) where: Base-Base interactions energy: -298.456 where: short stacking energy: -131.947 Base-Backbone interact. energy: -0.370 local terms energy: -150.162686 where: bonds (distance) C4'-P energy: -26.482 bonds (distance) P-C4' energy: -32.713 flat angles C4'-P-C4' energy: -34.251 flat angles P-C4'-P energy: -23.375 tors. eta vs tors. theta energy: -33.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -248.524065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.524065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.524065 (E_RNA) where: Base-Base interactions energy: -136.921 where: short stacking energy: -70.409 Base-Backbone interact. energy: -0.685 local terms energy: -110.918607 where: bonds (distance) C4'-P energy: -28.081 bonds (distance) P-C4' energy: -27.070 flat angles C4'-P-C4' energy: -26.353 flat angles P-C4'-P energy: -24.848 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: 9, replica: 6 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -296.837615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.837615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.837615 (E_RNA) where: Base-Base interactions energy: -159.683 where: short stacking energy: -85.316 Base-Backbone interact. energy: 1.275 local terms energy: -138.430114 where: bonds (distance) C4'-P energy: -33.099 bonds (distance) P-C4' energy: -33.929 flat angles C4'-P-C4' energy: -24.255 flat angles P-C4'-P energy: -27.624 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: 10, replica: 1 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -176.445258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.445258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.445258 (E_RNA) where: Base-Base interactions energy: -64.630 where: short stacking energy: -57.947 Base-Backbone interact. energy: 0.743 local terms energy: -112.558217 where: bonds (distance) C4'-P energy: -30.577 bonds (distance) P-C4' energy: -37.950 flat angles C4'-P-C4' energy: -28.431 flat angles P-C4'-P energy: -9.882 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: 1, replica: 3 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -643.423095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.423095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.423095 (E_RNA) where: Base-Base interactions energy: -443.853 where: short stacking energy: -182.004 Base-Backbone interact. energy: -0.638 local terms energy: -198.932070 where: bonds (distance) C4'-P energy: -39.343 bonds (distance) P-C4' energy: -41.441 flat angles C4'-P-C4' energy: -41.363 flat angles P-C4'-P energy: -30.187 tors. eta vs tors. theta energy: -46.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -609.517119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.517119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.517119 (E_RNA) where: Base-Base interactions energy: -418.822 where: short stacking energy: -179.366 Base-Backbone interact. energy: -0.130 local terms energy: -190.565548 where: bonds (distance) C4'-P energy: -35.603 bonds (distance) P-C4' energy: -33.648 flat angles C4'-P-C4' energy: -40.847 flat angles P-C4'-P energy: -24.507 tors. eta vs tors. theta energy: -55.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -591.876274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.876274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.876274 (E_RNA) where: Base-Base interactions energy: -413.662 where: short stacking energy: -155.847 Base-Backbone interact. energy: 1.268 local terms energy: -179.482477 where: bonds (distance) C4'-P energy: -31.818 bonds (distance) P-C4' energy: -38.240 flat angles C4'-P-C4' energy: -33.901 flat angles P-C4'-P energy: -22.654 tors. eta vs tors. theta energy: -52.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -573.967273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.967273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.967273 (E_RNA) where: Base-Base interactions energy: -388.682 where: short stacking energy: -160.112 Base-Backbone interact. energy: -1.422 local terms energy: -183.863553 where: bonds (distance) C4'-P energy: -33.824 bonds (distance) P-C4' energy: -36.716 flat angles C4'-P-C4' energy: -35.093 flat angles P-C4'-P energy: -28.952 tors. eta vs tors. theta energy: -49.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -588.946437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.946437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.946437 (E_RNA) where: Base-Base interactions energy: -392.512 where: short stacking energy: -169.205 Base-Backbone interact. energy: -0.764 local terms energy: -195.670017 where: bonds (distance) C4'-P energy: -37.566 bonds (distance) P-C4' energy: -39.239 flat angles C4'-P-C4' energy: -39.936 flat angles P-C4'-P energy: -28.618 tors. eta vs tors. theta energy: -50.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -524.813682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.813682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.813682 (E_RNA) where: Base-Base interactions energy: -362.678 where: short stacking energy: -162.514 Base-Backbone interact. energy: -0.132 local terms energy: -162.002914 where: bonds (distance) C4'-P energy: -28.277 bonds (distance) P-C4' energy: -34.127 flat angles C4'-P-C4' energy: -32.605 flat angles P-C4'-P energy: -22.161 tors. eta vs tors. theta energy: -44.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -454.600419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.600419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.600419 (E_RNA) where: Base-Base interactions energy: -290.120 where: short stacking energy: -133.471 Base-Backbone interact. energy: -0.840 local terms energy: -163.640480 where: bonds (distance) C4'-P energy: -38.862 bonds (distance) P-C4' energy: -37.912 flat angles C4'-P-C4' energy: -36.894 flat angles P-C4'-P energy: -17.936 tors. eta vs tors. theta energy: -32.036 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: 8, replica: 4 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -242.597171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.597171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.597171 (E_RNA) where: Base-Base interactions energy: -115.175 where: short stacking energy: -70.550 Base-Backbone interact. energy: -0.370 local terms energy: -127.052866 where: bonds (distance) C4'-P energy: -30.522 bonds (distance) P-C4' energy: -40.375 flat angles C4'-P-C4' energy: -26.821 flat angles P-C4'-P energy: -22.532 tors. eta vs tors. theta energy: -6.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -306.994997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.994997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.994997 (E_RNA) where: Base-Base interactions energy: -175.135 where: short stacking energy: -100.891 Base-Backbone interact. energy: -0.608 local terms energy: -131.251791 where: bonds (distance) C4'-P energy: -31.314 bonds (distance) P-C4' energy: -32.361 flat angles C4'-P-C4' energy: -27.460 flat angles P-C4'-P energy: -22.761 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: 10, replica: 1 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -172.541304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.541304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.541304 (E_RNA) where: Base-Base interactions energy: -59.814 where: short stacking energy: -57.815 Base-Backbone interact. energy: -0.571 local terms energy: -112.157112 where: bonds (distance) C4'-P energy: -34.189 bonds (distance) P-C4' energy: -40.514 flat angles C4'-P-C4' energy: -29.446 flat angles P-C4'-P energy: -8.871 tors. eta vs tors. theta energy: 0.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -642.285872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.285872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.285872 (E_RNA) where: Base-Base interactions energy: -436.021 where: short stacking energy: -171.925 Base-Backbone interact. energy: -1.447 local terms energy: -204.818053 where: bonds (distance) C4'-P energy: -41.269 bonds (distance) P-C4' energy: -39.711 flat angles C4'-P-C4' energy: -45.342 flat angles P-C4'-P energy: -30.451 tors. eta vs tors. theta energy: -48.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -609.984988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.984988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.984988 (E_RNA) where: Base-Base interactions energy: -405.794 where: short stacking energy: -186.101 Base-Backbone interact. energy: -0.669 local terms energy: -203.521968 where: bonds (distance) C4'-P energy: -38.274 bonds (distance) P-C4' energy: -40.093 flat angles C4'-P-C4' energy: -44.260 flat angles P-C4'-P energy: -25.194 tors. eta vs tors. theta energy: -55.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -605.270295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.270295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.270295 (E_RNA) where: Base-Base interactions energy: -426.520 where: short stacking energy: -162.282 Base-Backbone interact. energy: -1.691 local terms energy: -177.059191 where: bonds (distance) C4'-P energy: -29.581 bonds (distance) P-C4' energy: -38.106 flat angles C4'-P-C4' energy: -39.610 flat angles P-C4'-P energy: -25.691 tors. eta vs tors. theta energy: -44.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -581.014878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.014878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.014878 (E_RNA) where: Base-Base interactions energy: -400.245 where: short stacking energy: -165.161 Base-Backbone interact. energy: -0.602 local terms energy: -180.167908 where: bonds (distance) C4'-P energy: -31.931 bonds (distance) P-C4' energy: -34.302 flat angles C4'-P-C4' energy: -37.058 flat angles P-C4'-P energy: -23.759 tors. eta vs tors. theta energy: -53.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -570.000631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.000631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.000631 (E_RNA) where: Base-Base interactions energy: -388.331 where: short stacking energy: -171.669 Base-Backbone interact. energy: -0.794 local terms energy: -180.875208 where: bonds (distance) C4'-P energy: -30.425 bonds (distance) P-C4' energy: -37.630 flat angles C4'-P-C4' energy: -37.916 flat angles P-C4'-P energy: -27.062 tors. eta vs tors. theta energy: -47.843 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: 9 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -509.723316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.723316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.723316 (E_RNA) where: Base-Base interactions energy: -352.313 where: short stacking energy: -148.448 Base-Backbone interact. energy: -0.325 local terms energy: -157.085516 where: bonds (distance) C4'-P energy: -34.628 bonds (distance) P-C4' energy: -36.435 flat angles C4'-P-C4' energy: -38.582 flat angles P-C4'-P energy: -9.614 tors. eta vs tors. theta energy: -37.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -469.600216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.600216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.600216 (E_RNA) where: Base-Base interactions energy: -305.009 where: short stacking energy: -140.634 Base-Backbone interact. energy: 1.695 local terms energy: -166.285839 where: bonds (distance) C4'-P energy: -32.726 bonds (distance) P-C4' energy: -34.949 flat angles C4'-P-C4' energy: -36.537 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -40.894 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: 285 Temperature: 1.250000 Total energy: -319.532084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.532084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.532084 (E_RNA) where: Base-Base interactions energy: -189.168 where: short stacking energy: -94.440 Base-Backbone interact. energy: -0.972 local terms energy: -129.391842 where: bonds (distance) C4'-P energy: -36.781 bonds (distance) P-C4' energy: -34.497 flat angles C4'-P-C4' energy: -30.564 flat angles P-C4'-P energy: -16.553 tors. eta vs tors. theta energy: -10.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -229.700590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.700590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.700590 (E_RNA) where: Base-Base interactions energy: -111.823 where: short stacking energy: -50.533 Base-Backbone interact. energy: 1.221 local terms energy: -119.099206 where: bonds (distance) C4'-P energy: -32.011 bonds (distance) P-C4' energy: -35.710 flat angles C4'-P-C4' energy: -28.037 flat angles P-C4'-P energy: -22.268 tors. eta vs tors. theta energy: -1.073 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: 1 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -186.753517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.753517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.753517 (E_RNA) where: Base-Base interactions energy: -70.231 where: short stacking energy: -49.307 Base-Backbone interact. energy: -0.579 local terms energy: -115.943049 where: bonds (distance) C4'-P energy: -33.146 bonds (distance) P-C4' energy: -35.280 flat angles C4'-P-C4' energy: -29.147 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: 3.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -642.121413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.121413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.121413 (E_RNA) where: Base-Base interactions energy: -437.479 where: short stacking energy: -175.084 Base-Backbone interact. energy: -1.174 local terms energy: -203.468284 where: bonds (distance) C4'-P energy: -39.256 bonds (distance) P-C4' energy: -43.142 flat angles C4'-P-C4' energy: -39.619 flat angles P-C4'-P energy: -33.532 tors. eta vs tors. theta energy: -47.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -608.213911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.213911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.213911 (E_RNA) where: Base-Base interactions energy: -408.411 where: short stacking energy: -179.222 Base-Backbone interact. energy: -0.687 local terms energy: -199.115767 where: bonds (distance) C4'-P energy: -32.388 bonds (distance) P-C4' energy: -32.234 flat angles C4'-P-C4' energy: -39.842 flat angles P-C4'-P energy: -36.085 tors. eta vs tors. theta energy: -58.566 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: 3, replica: 2 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -588.462988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.462988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.462988 (E_RNA) where: Base-Base interactions energy: -398.557 where: short stacking energy: -161.090 Base-Backbone interact. energy: -1.696 local terms energy: -188.210155 where: bonds (distance) C4'-P energy: -37.808 bonds (distance) P-C4' energy: -36.661 flat angles C4'-P-C4' energy: -39.753 flat angles P-C4'-P energy: -24.886 tors. eta vs tors. theta energy: -49.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -572.640772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.640772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.640772 (E_RNA) where: Base-Base interactions energy: -379.320 where: short stacking energy: -177.556 Base-Backbone interact. energy: -0.669 local terms energy: -192.651620 where: bonds (distance) C4'-P energy: -33.552 bonds (distance) P-C4' energy: -40.848 flat angles C4'-P-C4' energy: -36.240 flat angles P-C4'-P energy: -28.366 tors. eta vs tors. theta energy: -53.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -534.297538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.297538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.297538 (E_RNA) where: Base-Base interactions energy: -360.801 where: short stacking energy: -158.493 Base-Backbone interact. energy: -0.283 local terms energy: -173.213144 where: bonds (distance) C4'-P energy: -31.246 bonds (distance) P-C4' energy: -39.238 flat angles C4'-P-C4' energy: -35.445 flat angles P-C4'-P energy: -24.757 tors. eta vs tors. theta energy: -42.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -514.984473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.984473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.984473 (E_RNA) where: Base-Base interactions energy: -353.905 where: short stacking energy: -154.124 Base-Backbone interact. energy: 1.358 local terms energy: -162.437398 where: bonds (distance) C4'-P energy: -37.707 bonds (distance) P-C4' energy: -33.592 flat angles C4'-P-C4' energy: -34.510 flat angles P-C4'-P energy: -22.733 tors. eta vs tors. theta energy: -33.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -436.330267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.330267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.330267 (E_RNA) where: Base-Base interactions energy: -276.388 where: short stacking energy: -116.000 Base-Backbone interact. energy: -0.571 local terms energy: -159.371145 where: bonds (distance) C4'-P energy: -41.032 bonds (distance) P-C4' energy: -31.069 flat angles C4'-P-C4' energy: -37.052 flat angles P-C4'-P energy: -20.652 tors. eta vs tors. theta energy: -29.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -337.258869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.258869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.258869 (E_RNA) where: Base-Base interactions energy: -209.406 where: short stacking energy: -113.853 Base-Backbone interact. energy: 2.458 local terms energy: -130.310937 where: bonds (distance) C4'-P energy: -25.632 bonds (distance) P-C4' energy: -32.882 flat angles C4'-P-C4' energy: -31.690 flat angles P-C4'-P energy: -19.211 tors. eta vs tors. theta energy: -20.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -217.086542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.086542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.086542 (E_RNA) where: Base-Base interactions energy: -97.339 where: short stacking energy: -47.355 Base-Backbone interact. energy: -0.061 local terms energy: -119.686736 where: bonds (distance) C4'-P energy: -32.110 bonds (distance) P-C4' energy: -35.855 flat angles C4'-P-C4' energy: -36.911 flat angles P-C4'-P energy: -16.828 tors. eta vs tors. theta energy: 2.019 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: 10, replica: 4 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -239.025186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.025186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.025186 (E_RNA) where: Base-Base interactions energy: -133.102 where: short stacking energy: -74.435 Base-Backbone interact. energy: 1.455 local terms energy: -107.378988 where: bonds (distance) C4'-P energy: -32.821 bonds (distance) P-C4' energy: -28.772 flat angles C4'-P-C4' energy: -24.451 flat angles P-C4'-P energy: -8.607 tors. eta vs tors. theta energy: -12.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -642.929629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.929629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.929629 (E_RNA) where: Base-Base interactions energy: -446.498 where: short stacking energy: -192.495 Base-Backbone interact. energy: -0.606 local terms energy: -195.825585 where: bonds (distance) C4'-P energy: -35.100 bonds (distance) P-C4' energy: -38.959 flat angles C4'-P-C4' energy: -39.590 flat angles P-C4'-P energy: -33.271 tors. eta vs tors. theta energy: -48.905 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: 5 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -600.696889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.696889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.696889 (E_RNA) where: Base-Base interactions energy: -408.160 where: short stacking energy: -180.699 Base-Backbone interact. energy: 0.007 local terms energy: -192.543574 where: bonds (distance) C4'-P energy: -38.816 bonds (distance) P-C4' energy: -40.621 flat angles C4'-P-C4' energy: -39.860 flat angles P-C4'-P energy: -22.901 tors. eta vs tors. theta energy: -50.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -583.538329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.538329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.538329 (E_RNA) where: Base-Base interactions energy: -399.034 where: short stacking energy: -169.200 Base-Backbone interact. energy: -1.763 local terms energy: -182.741664 where: bonds (distance) C4'-P energy: -28.995 bonds (distance) P-C4' energy: -39.979 flat angles C4'-P-C4' energy: -37.142 flat angles P-C4'-P energy: -26.074 tors. eta vs tors. theta energy: -50.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -572.203136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.203136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.203136 (E_RNA) where: Base-Base interactions energy: -386.208 where: short stacking energy: -163.601 Base-Backbone interact. energy: -0.920 local terms energy: -185.075115 where: bonds (distance) C4'-P energy: -36.694 bonds (distance) P-C4' energy: -40.458 flat angles C4'-P-C4' energy: -36.759 flat angles P-C4'-P energy: -25.801 tors. eta vs tors. theta energy: -45.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -528.060195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.060195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.060195 (E_RNA) where: Base-Base interactions energy: -353.943 where: short stacking energy: -149.951 Base-Backbone interact. energy: 0.348 local terms energy: -174.465804 where: bonds (distance) C4'-P energy: -35.345 bonds (distance) P-C4' energy: -32.606 flat angles C4'-P-C4' energy: -37.641 flat angles P-C4'-P energy: -22.661 tors. eta vs tors. theta energy: -46.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -518.840104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.840104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.840104 (E_RNA) where: Base-Base interactions energy: -366.395 where: short stacking energy: -157.190 Base-Backbone interact. energy: -0.576 local terms energy: -151.868606 where: bonds (distance) C4'-P energy: -29.799 bonds (distance) P-C4' energy: -25.305 flat angles C4'-P-C4' energy: -35.692 flat angles P-C4'-P energy: -20.853 tors. eta vs tors. theta energy: -40.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -446.174017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.174017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.174017 (E_RNA) where: Base-Base interactions energy: -288.692 where: short stacking energy: -131.087 Base-Backbone interact. energy: -0.750 local terms energy: -156.731557 where: bonds (distance) C4'-P energy: -27.270 bonds (distance) P-C4' energy: -39.280 flat angles C4'-P-C4' energy: -43.535 flat angles P-C4'-P energy: -22.527 tors. eta vs tors. theta energy: -24.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -332.286554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.286554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.286554 (E_RNA) where: Base-Base interactions energy: -190.894 where: short stacking energy: -84.775 Base-Backbone interact. energy: 0.550 local terms energy: -141.942311 where: bonds (distance) C4'-P energy: -40.158 bonds (distance) P-C4' energy: -30.625 flat angles C4'-P-C4' energy: -33.241 flat angles P-C4'-P energy: -27.997 tors. eta vs tors. theta energy: -9.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -183.289306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.289306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.289306 (E_RNA) where: Base-Base interactions energy: -74.561 where: short stacking energy: -56.032 Base-Backbone interact. energy: 0.447 local terms energy: -109.174850 where: bonds (distance) C4'-P energy: -37.533 bonds (distance) P-C4' energy: -35.805 flat angles C4'-P-C4' energy: -27.953 flat angles P-C4'-P energy: -11.719 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: 10, replica: 4 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -221.915694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.915694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.915694 (E_RNA) where: Base-Base interactions energy: -121.992 where: short stacking energy: -63.559 Base-Backbone interact. energy: -2.173 local terms energy: -97.750839 where: bonds (distance) C4'-P energy: -30.166 bonds (distance) P-C4' energy: -30.254 flat angles C4'-P-C4' energy: -21.775 flat angles P-C4'-P energy: -18.944 tors. eta vs tors. theta energy: 3.388 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: 3 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -626.703100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.703100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.703100 (E_RNA) where: Base-Base interactions energy: -448.599 where: short stacking energy: -187.479 Base-Backbone interact. energy: -1.169 local terms energy: -176.934413 where: bonds (distance) C4'-P energy: -30.388 bonds (distance) P-C4' energy: -39.301 flat angles C4'-P-C4' energy: -38.884 flat angles P-C4'-P energy: -23.279 tors. eta vs tors. theta energy: -45.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -616.683446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.683446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.683446 (E_RNA) where: Base-Base interactions energy: -421.039 where: short stacking energy: -187.731 Base-Backbone interact. energy: -0.311 local terms energy: -195.334159 where: bonds (distance) C4'-P energy: -38.603 bonds (distance) P-C4' energy: -27.565 flat angles C4'-P-C4' energy: -44.244 flat angles P-C4'-P energy: -28.329 tors. eta vs tors. theta energy: -56.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -610.202581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.202581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.202581 (E_RNA) where: Base-Base interactions energy: -413.269 where: short stacking energy: -172.856 Base-Backbone interact. energy: 1.758 local terms energy: -198.691285 where: bonds (distance) C4'-P energy: -40.480 bonds (distance) P-C4' energy: -36.458 flat angles C4'-P-C4' energy: -45.487 flat angles P-C4'-P energy: -27.346 tors. eta vs tors. theta energy: -48.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -554.459445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.459445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.459445 (E_RNA) where: Base-Base interactions energy: -397.554 where: short stacking energy: -157.019 Base-Backbone interact. energy: 1.228 local terms energy: -158.133255 where: bonds (distance) C4'-P energy: -27.436 bonds (distance) P-C4' energy: -22.871 flat angles C4'-P-C4' energy: -45.072 flat angles P-C4'-P energy: -21.106 tors. eta vs tors. theta energy: -41.648 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: 5, replica: 10 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -547.156449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.156449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.156449 (E_RNA) where: Base-Base interactions energy: -384.314 where: short stacking energy: -147.738 Base-Backbone interact. energy: -0.627 local terms energy: -162.215508 where: bonds (distance) C4'-P energy: -33.116 bonds (distance) P-C4' energy: -41.351 flat angles C4'-P-C4' energy: -31.760 flat angles P-C4'-P energy: -14.653 tors. eta vs tors. theta energy: -41.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -524.913718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.913718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.913718 (E_RNA) where: Base-Base interactions energy: -354.941 where: short stacking energy: -162.574 Base-Backbone interact. energy: 1.000 local terms energy: -170.972713 where: bonds (distance) C4'-P energy: -30.609 bonds (distance) P-C4' energy: -34.588 flat angles C4'-P-C4' energy: -29.624 flat angles P-C4'-P energy: -26.291 tors. eta vs tors. theta energy: -49.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -443.372160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.372160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.372160 (E_RNA) where: Base-Base interactions energy: -305.515 where: short stacking energy: -129.027 Base-Backbone interact. energy: -1.607 local terms energy: -136.250009 where: bonds (distance) C4'-P energy: -33.653 bonds (distance) P-C4' energy: -28.760 flat angles C4'-P-C4' energy: -29.360 flat angles P-C4'-P energy: -15.730 tors. eta vs tors. theta energy: -28.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -334.396340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.396340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.396340 (E_RNA) where: Base-Base interactions energy: -197.055 where: short stacking energy: -109.837 Base-Backbone interact. energy: 4.083 local terms energy: -141.424047 where: bonds (distance) C4'-P energy: -28.223 bonds (distance) P-C4' energy: -35.409 flat angles C4'-P-C4' energy: -34.201 flat angles P-C4'-P energy: -19.969 tors. eta vs tors. theta energy: -23.621 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: 9, replica: 4 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -250.750472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.750472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.750472 (E_RNA) where: Base-Base interactions energy: -131.750 where: short stacking energy: -72.442 Base-Backbone interact. energy: -0.612 local terms energy: -118.389177 where: bonds (distance) C4'-P energy: -26.541 bonds (distance) P-C4' energy: -43.633 flat angles C4'-P-C4' energy: -26.237 flat angles P-C4'-P energy: -14.328 tors. eta vs tors. theta energy: -7.651 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: 1 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -175.794013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.794013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.794013 (E_RNA) where: Base-Base interactions energy: -63.388 where: short stacking energy: -58.103 Base-Backbone interact. energy: 2.026 local terms energy: -114.432327 where: bonds (distance) C4'-P energy: -29.656 bonds (distance) P-C4' energy: -31.880 flat angles C4'-P-C4' energy: -31.558 flat angles P-C4'-P energy: -17.153 tors. eta vs tors. theta energy: -4.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -625.925257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.925257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.925257 (E_RNA) where: Base-Base interactions energy: -424.413 where: short stacking energy: -168.113 Base-Backbone interact. energy: -0.378 local terms energy: -201.134797 where: bonds (distance) C4'-P energy: -38.301 bonds (distance) P-C4' energy: -42.629 flat angles C4'-P-C4' energy: -38.768 flat angles P-C4'-P energy: -33.705 tors. eta vs tors. theta energy: -47.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -615.340210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.340210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.340210 (E_RNA) where: Base-Base interactions energy: -420.581 where: short stacking energy: -177.890 Base-Backbone interact. energy: -0.152 local terms energy: -194.607405 where: bonds (distance) C4'-P energy: -39.242 bonds (distance) P-C4' energy: -36.971 flat angles C4'-P-C4' energy: -38.190 flat angles P-C4'-P energy: -26.656 tors. eta vs tors. theta energy: -53.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -604.180788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.180788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.180788 (E_RNA) where: Base-Base interactions energy: -412.173 where: short stacking energy: -182.812 Base-Backbone interact. energy: 0.089 local terms energy: -192.096571 where: bonds (distance) C4'-P energy: -36.688 bonds (distance) P-C4' energy: -35.494 flat angles C4'-P-C4' energy: -39.870 flat angles P-C4'-P energy: -28.699 tors. eta vs tors. theta energy: -51.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -566.920110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.920110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.920110 (E_RNA) where: Base-Base interactions energy: -387.776 where: short stacking energy: -159.109 Base-Backbone interact. energy: -1.790 local terms energy: -177.353767 where: bonds (distance) C4'-P energy: -33.431 bonds (distance) P-C4' energy: -41.370 flat angles C4'-P-C4' energy: -37.026 flat angles P-C4'-P energy: -23.603 tors. eta vs tors. theta energy: -41.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -549.512932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.512932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.512932 (E_RNA) where: Base-Base interactions energy: -375.856 where: short stacking energy: -156.368 Base-Backbone interact. energy: -0.479 local terms energy: -173.177898 where: bonds (distance) C4'-P energy: -22.867 bonds (distance) P-C4' energy: -42.109 flat angles C4'-P-C4' energy: -38.983 flat angles P-C4'-P energy: -22.576 tors. eta vs tors. theta energy: -46.642 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: 9 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -498.866177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.866177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.866177 (E_RNA) where: Base-Base interactions energy: -340.130 where: short stacking energy: -156.538 Base-Backbone interact. energy: -0.401 local terms energy: -158.334931 where: bonds (distance) C4'-P energy: -38.616 bonds (distance) P-C4' energy: -29.011 flat angles C4'-P-C4' energy: -31.207 flat angles P-C4'-P energy: -16.358 tors. eta vs tors. theta energy: -43.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -446.848638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.848638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.848638 (E_RNA) where: Base-Base interactions energy: -293.503 where: short stacking energy: -126.598 Base-Backbone interact. energy: -0.804 local terms energy: -152.541057 where: bonds (distance) C4'-P energy: -29.669 bonds (distance) P-C4' energy: -27.181 flat angles C4'-P-C4' energy: -36.332 flat angles P-C4'-P energy: -28.252 tors. eta vs tors. theta energy: -31.106 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: 6 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -323.635707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.635707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.635707 (E_RNA) where: Base-Base interactions energy: -186.044 where: short stacking energy: -101.070 Base-Backbone interact. energy: 4.226 local terms energy: -141.817654 where: bonds (distance) C4'-P energy: -31.894 bonds (distance) P-C4' energy: -31.567 flat angles C4'-P-C4' energy: -37.521 flat angles P-C4'-P energy: -18.233 tors. eta vs tors. theta energy: -22.603 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: 4 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -242.597560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.597560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.597560 (E_RNA) where: Base-Base interactions energy: -124.789 where: short stacking energy: -66.155 Base-Backbone interact. energy: 0.698 local terms energy: -118.506491 where: bonds (distance) C4'-P energy: -36.961 bonds (distance) P-C4' energy: -31.060 flat angles C4'-P-C4' energy: -33.156 flat angles P-C4'-P energy: -19.150 tors. eta vs tors. theta energy: 1.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -184.663421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.663421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.663421 (E_RNA) where: Base-Base interactions energy: -75.739 where: short stacking energy: -70.422 Base-Backbone interact. energy: -0.850 local terms energy: -108.074006 where: bonds (distance) C4'-P energy: -30.639 bonds (distance) P-C4' energy: -36.018 flat angles C4'-P-C4' energy: -21.920 flat angles P-C4'-P energy: -9.146 tors. eta vs tors. theta energy: -10.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -645.102821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.102821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.102821 (E_RNA) where: Base-Base interactions energy: -457.872 where: short stacking energy: -177.407 Base-Backbone interact. energy: -1.329 local terms energy: -185.901887 where: bonds (distance) C4'-P energy: -27.372 bonds (distance) P-C4' energy: -41.955 flat angles C4'-P-C4' energy: -44.554 flat angles P-C4'-P energy: -24.192 tors. eta vs tors. theta energy: -47.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -629.510743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.510743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.510743 (E_RNA) where: Base-Base interactions energy: -431.600 where: short stacking energy: -180.229 Base-Backbone interact. energy: -0.325 local terms energy: -197.585729 where: bonds (distance) C4'-P energy: -40.314 bonds (distance) P-C4' energy: -40.547 flat angles C4'-P-C4' energy: -38.390 flat angles P-C4'-P energy: -20.295 tors. eta vs tors. theta energy: -58.039 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: 5 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -603.220301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.220301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.220301 (E_RNA) where: Base-Base interactions energy: -413.210 where: short stacking energy: -178.168 Base-Backbone interact. energy: -0.243 local terms energy: -189.767535 where: bonds (distance) C4'-P energy: -29.702 bonds (distance) P-C4' energy: -39.519 flat angles C4'-P-C4' energy: -37.675 flat angles P-C4'-P energy: -29.990 tors. eta vs tors. theta energy: -52.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -582.138613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.138613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.138613 (E_RNA) where: Base-Base interactions energy: -407.277 where: short stacking energy: -155.620 Base-Backbone interact. energy: -0.877 local terms energy: -173.984061 where: bonds (distance) C4'-P energy: -31.593 bonds (distance) P-C4' energy: -37.190 flat angles C4'-P-C4' energy: -33.070 flat angles P-C4'-P energy: -27.413 tors. eta vs tors. theta energy: -44.717 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: 290 Temperature: 1.100000 Total energy: -546.279899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.279899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.279899 (E_RNA) where: Base-Base interactions energy: -362.506 where: short stacking energy: -144.242 Base-Backbone interact. energy: -0.919 local terms energy: -182.855017 where: bonds (distance) C4'-P energy: -36.472 bonds (distance) P-C4' energy: -35.918 flat angles C4'-P-C4' energy: -38.495 flat angles P-C4'-P energy: -28.927 tors. eta vs tors. theta energy: -43.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -480.857821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.857821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.857821 (E_RNA) where: Base-Base interactions energy: -320.703 where: short stacking energy: -134.257 Base-Backbone interact. energy: -0.124 local terms energy: -160.031466 where: bonds (distance) C4'-P energy: -30.637 bonds (distance) P-C4' energy: -38.527 flat angles C4'-P-C4' energy: -31.114 flat angles P-C4'-P energy: -25.524 tors. eta vs tors. theta energy: -34.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -436.532386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.532386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.532386 (E_RNA) where: Base-Base interactions energy: -294.768 where: short stacking energy: -131.913 Base-Backbone interact. energy: 4.496 local terms energy: -146.259899 where: bonds (distance) C4'-P energy: -22.786 bonds (distance) P-C4' energy: -27.299 flat angles C4'-P-C4' energy: -35.075 flat angles P-C4'-P energy: -27.627 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: 8, replica: 6 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -306.731069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.731069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.731069 (E_RNA) where: Base-Base interactions energy: -153.196 where: short stacking energy: -84.030 Base-Backbone interact. energy: 0.119 local terms energy: -153.653609 where: bonds (distance) C4'-P energy: -39.341 bonds (distance) P-C4' energy: -38.180 flat angles C4'-P-C4' energy: -36.168 flat angles P-C4'-P energy: -23.765 tors. eta vs tors. theta energy: -16.199 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: 4 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -241.251789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.251789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.251789 (E_RNA) where: Base-Base interactions energy: -113.705 where: short stacking energy: -68.018 Base-Backbone interact. energy: 2.457 local terms energy: -130.003702 where: bonds (distance) C4'-P energy: -31.962 bonds (distance) P-C4' energy: -39.215 flat angles C4'-P-C4' energy: -27.934 flat angles P-C4'-P energy: -24.507 tors. eta vs tors. theta energy: -6.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -181.117406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.117406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.117406 (E_RNA) where: Base-Base interactions energy: -65.365 where: short stacking energy: -52.441 Base-Backbone interact. energy: -0.152 local terms energy: -115.599723 where: bonds (distance) C4'-P energy: -35.648 bonds (distance) P-C4' energy: -37.454 flat angles C4'-P-C4' energy: -21.206 flat angles P-C4'-P energy: -24.453 tors. eta vs tors. theta energy: 3.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -627.242540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.242540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.242540 (E_RNA) where: Base-Base interactions energy: -447.386 where: short stacking energy: -177.727 Base-Backbone interact. energy: -0.134 local terms energy: -179.722657 where: bonds (distance) C4'-P energy: -31.823 bonds (distance) P-C4' energy: -35.237 flat angles C4'-P-C4' energy: -38.272 flat angles P-C4'-P energy: -25.328 tors. eta vs tors. theta energy: -49.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -617.256875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.256875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.256875 (E_RNA) where: Base-Base interactions energy: -426.380 where: short stacking energy: -181.943 Base-Backbone interact. energy: -0.372 local terms energy: -190.504106 where: bonds (distance) C4'-P energy: -34.755 bonds (distance) P-C4' energy: -34.912 flat angles C4'-P-C4' energy: -35.541 flat angles P-C4'-P energy: -31.778 tors. eta vs tors. theta energy: -53.519 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: 7 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -615.515731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.515731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.515731 (E_RNA) where: Base-Base interactions energy: -420.289 where: short stacking energy: -180.073 Base-Backbone interact. energy: 0.061 local terms energy: -195.287105 where: bonds (distance) C4'-P energy: -41.280 bonds (distance) P-C4' energy: -37.659 flat angles C4'-P-C4' energy: -40.590 flat angles P-C4'-P energy: -27.280 tors. eta vs tors. theta energy: -48.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -585.840628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.840628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.840628 (E_RNA) where: Base-Base interactions energy: -418.372 where: short stacking energy: -166.137 Base-Backbone interact. energy: 0.677 local terms energy: -168.145567 where: bonds (distance) C4'-P energy: -32.577 bonds (distance) P-C4' energy: -30.871 flat angles C4'-P-C4' energy: -35.676 flat angles P-C4'-P energy: -22.330 tors. eta vs tors. theta energy: -46.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -562.152307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.152307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.152307 (E_RNA) where: Base-Base interactions energy: -367.035 where: short stacking energy: -152.507 Base-Backbone interact. energy: -0.237 local terms energy: -194.880347 where: bonds (distance) C4'-P energy: -37.243 bonds (distance) P-C4' energy: -33.759 flat angles C4'-P-C4' energy: -41.786 flat angles P-C4'-P energy: -34.020 tors. eta vs tors. theta energy: -48.073 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: 291 Temperature: 1.150000 Total energy: -466.631960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.631960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.631960 (E_RNA) where: Base-Base interactions energy: -308.469 where: short stacking energy: -138.029 Base-Backbone interact. energy: -0.405 local terms energy: -157.758022 where: bonds (distance) C4'-P energy: -27.569 bonds (distance) P-C4' energy: -32.939 flat angles C4'-P-C4' energy: -39.339 flat angles P-C4'-P energy: -26.261 tors. eta vs tors. theta energy: -31.651 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: 9 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -476.148359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.148359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.148359 (E_RNA) where: Base-Base interactions energy: -325.193 where: short stacking energy: -147.851 Base-Backbone interact. energy: -0.544 local terms energy: -150.411666 where: bonds (distance) C4'-P energy: -23.921 bonds (distance) P-C4' energy: -32.609 flat angles C4'-P-C4' energy: -30.749 flat angles P-C4'-P energy: -22.251 tors. eta vs tors. theta energy: -40.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -334.696287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.696287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.696287 (E_RNA) where: Base-Base interactions energy: -202.041 where: short stacking energy: -97.139 Base-Backbone interact. energy: -0.221 local terms energy: -132.434838 where: bonds (distance) C4'-P energy: -30.059 bonds (distance) P-C4' energy: -30.560 flat angles C4'-P-C4' energy: -25.198 flat angles P-C4'-P energy: -26.016 tors. eta vs tors. theta energy: -20.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -210.316892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.316892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.316892 (E_RNA) where: Base-Base interactions energy: -113.928 where: short stacking energy: -71.024 Base-Backbone interact. energy: -0.298 local terms energy: -96.090704 where: bonds (distance) C4'-P energy: -26.820 bonds (distance) P-C4' energy: -18.494 flat angles C4'-P-C4' energy: -27.330 flat angles P-C4'-P energy: -16.857 tors. eta vs tors. theta energy: -6.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -177.753732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.753732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.753732 (E_RNA) where: Base-Base interactions energy: -67.337 where: short stacking energy: -64.198 Base-Backbone interact. energy: -1.067 local terms energy: -109.350015 where: bonds (distance) C4'-P energy: -24.316 bonds (distance) P-C4' energy: -35.283 flat angles C4'-P-C4' energy: -28.231 flat angles P-C4'-P energy: -15.866 tors. eta vs tors. theta energy: -5.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -651.685728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.685728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.685728 (E_RNA) where: Base-Base interactions energy: -458.544 where: short stacking energy: -172.403 Base-Backbone interact. energy: 0.041 local terms energy: -193.181899 where: bonds (distance) C4'-P energy: -36.170 bonds (distance) P-C4' energy: -37.016 flat angles C4'-P-C4' energy: -39.705 flat angles P-C4'-P energy: -32.059 tors. eta vs tors. theta energy: -48.232 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: 292 Temperature: 0.950000 Total energy: -613.912174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.912174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.912174 (E_RNA) where: Base-Base interactions energy: -414.866 where: short stacking energy: -183.884 Base-Backbone interact. energy: -0.352 local terms energy: -198.694163 where: bonds (distance) C4'-P energy: -33.738 bonds (distance) P-C4' energy: -40.634 flat angles C4'-P-C4' energy: -43.449 flat angles P-C4'-P energy: -25.221 tors. eta vs tors. theta energy: -55.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -615.365364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.365364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.365364 (E_RNA) where: Base-Base interactions energy: -426.389 where: short stacking energy: -166.236 Base-Backbone interact. energy: -1.428 local terms energy: -187.548679 where: bonds (distance) C4'-P energy: -32.774 bonds (distance) P-C4' energy: -41.447 flat angles C4'-P-C4' energy: -37.491 flat angles P-C4'-P energy: -27.396 tors. eta vs tors. theta energy: -48.440 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: 4, replica: 2 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -575.662340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.662340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.662340 (E_RNA) where: Base-Base interactions energy: -402.500 where: short stacking energy: -155.549 Base-Backbone interact. energy: -1.412 local terms energy: -171.750363 where: bonds (distance) C4'-P energy: -36.171 bonds (distance) P-C4' energy: -32.970 flat angles C4'-P-C4' energy: -32.742 flat angles P-C4'-P energy: -22.951 tors. eta vs tors. theta energy: -46.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -547.333794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.333794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.333794 (E_RNA) where: Base-Base interactions energy: -377.690 where: short stacking energy: -168.186 Base-Backbone interact. energy: -0.515 local terms energy: -169.128089 where: bonds (distance) C4'-P energy: -24.566 bonds (distance) P-C4' energy: -30.258 flat angles C4'-P-C4' energy: -39.473 flat angles P-C4'-P energy: -26.573 tors. eta vs tors. theta energy: -48.259 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: 8 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -450.509425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.509425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.509425 (E_RNA) where: Base-Base interactions energy: -293.871 where: short stacking energy: -128.419 Base-Backbone interact. energy: -0.927 local terms energy: -155.711906 where: bonds (distance) C4'-P energy: -26.319 bonds (distance) P-C4' energy: -39.682 flat angles C4'-P-C4' energy: -39.087 flat angles P-C4'-P energy: -25.369 tors. eta vs tors. theta energy: -25.255 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: 9 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -504.963458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.963458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.963458 (E_RNA) where: Base-Base interactions energy: -347.767 where: short stacking energy: -149.678 Base-Backbone interact. energy: -0.482 local terms energy: -156.714689 where: bonds (distance) C4'-P energy: -20.552 bonds (distance) P-C4' energy: -34.215 flat angles C4'-P-C4' energy: -39.367 flat angles P-C4'-P energy: -18.978 tors. eta vs tors. theta energy: -43.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -335.701458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.701458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.701458 (E_RNA) where: Base-Base interactions energy: -208.133 where: short stacking energy: -95.948 Base-Backbone interact. energy: 0.124 local terms energy: -127.691984 where: bonds (distance) C4'-P energy: -31.175 bonds (distance) P-C4' energy: -37.145 flat angles C4'-P-C4' energy: -23.624 flat angles P-C4'-P energy: -19.551 tors. eta vs tors. theta energy: -16.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -258.652055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.652055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.652055 (E_RNA) where: Base-Base interactions energy: -140.101 where: short stacking energy: -86.493 Base-Backbone interact. energy: -0.902 local terms energy: -117.648382 where: bonds (distance) C4'-P energy: -29.966 bonds (distance) P-C4' energy: -33.972 flat angles C4'-P-C4' energy: -21.893 flat angles P-C4'-P energy: -20.972 tors. eta vs tors. theta energy: -10.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -168.570364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.570364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.570364 (E_RNA) where: Base-Base interactions energy: -66.409 where: short stacking energy: -62.317 Base-Backbone interact. energy: 2.932 local terms energy: -105.092476 where: bonds (distance) C4'-P energy: -31.349 bonds (distance) P-C4' energy: -19.306 flat angles C4'-P-C4' energy: -33.158 flat angles P-C4'-P energy: -21.744 tors. eta vs tors. theta energy: 0.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -650.190674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.190674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.190674 (E_RNA) where: Base-Base interactions energy: -457.430 where: short stacking energy: -167.630 Base-Backbone interact. energy: -0.499 local terms energy: -192.260808 where: bonds (distance) C4'-P energy: -36.577 bonds (distance) P-C4' energy: -42.564 flat angles C4'-P-C4' energy: -38.858 flat angles P-C4'-P energy: -27.938 tors. eta vs tors. theta energy: -46.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -620.294168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.294168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.294168 (E_RNA) where: Base-Base interactions energy: -430.358 where: short stacking energy: -162.735 Base-Backbone interact. energy: -0.857 local terms energy: -189.079536 where: bonds (distance) C4'-P energy: -35.189 bonds (distance) P-C4' energy: -35.555 flat angles C4'-P-C4' energy: -42.587 flat angles P-C4'-P energy: -29.424 tors. eta vs tors. theta energy: -46.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -616.917554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.917554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.917554 (E_RNA) where: Base-Base interactions energy: -423.975 where: short stacking energy: -189.781 Base-Backbone interact. energy: -1.050 local terms energy: -191.892304 where: bonds (distance) C4'-P energy: -36.471 bonds (distance) P-C4' energy: -37.376 flat angles C4'-P-C4' energy: -39.745 flat angles P-C4'-P energy: -26.747 tors. eta vs tors. theta energy: -51.554 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: 4, replica: 10 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -550.572773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.572773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.572773 (E_RNA) where: Base-Base interactions energy: -366.527 where: short stacking energy: -151.202 Base-Backbone interact. energy: -1.535 local terms energy: -182.511636 where: bonds (distance) C4'-P energy: -31.762 bonds (distance) P-C4' energy: -35.103 flat angles C4'-P-C4' energy: -41.799 flat angles P-C4'-P energy: -30.937 tors. eta vs tors. theta energy: -42.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -552.724555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.724555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.724555 (E_RNA) where: Base-Base interactions energy: -375.760 where: short stacking energy: -158.568 Base-Backbone interact. energy: -0.748 local terms energy: -176.217031 where: bonds (distance) C4'-P energy: -36.218 bonds (distance) P-C4' energy: -32.210 flat angles C4'-P-C4' energy: -39.265 flat angles P-C4'-P energy: -26.514 tors. eta vs tors. theta energy: -42.011 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: 9 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -492.164790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.164790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.164790 (E_RNA) where: Base-Base interactions energy: -337.163 where: short stacking energy: -134.901 Base-Backbone interact. energy: 0.077 local terms energy: -155.078045 where: bonds (distance) C4'-P energy: -26.242 bonds (distance) P-C4' energy: -38.102 flat angles C4'-P-C4' energy: -32.988 flat angles P-C4'-P energy: -18.841 tors. eta vs tors. theta energy: -38.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -450.115125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.115125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.115125 (E_RNA) where: Base-Base interactions energy: -297.079 where: short stacking energy: -134.597 Base-Backbone interact. energy: -0.538 local terms energy: -152.498768 where: bonds (distance) C4'-P energy: -34.077 bonds (distance) P-C4' energy: -38.772 flat angles C4'-P-C4' energy: -23.321 flat angles P-C4'-P energy: -19.563 tors. eta vs tors. theta energy: -36.766 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: 6 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -383.565368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.565368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.565368 (E_RNA) where: Base-Base interactions energy: -230.670 where: short stacking energy: -106.924 Base-Backbone interact. energy: 0.704 local terms energy: -153.598902 where: bonds (distance) C4'-P energy: -36.941 bonds (distance) P-C4' energy: -36.625 flat angles C4'-P-C4' energy: -30.076 flat angles P-C4'-P energy: -26.603 tors. eta vs tors. theta energy: -23.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -265.409167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.409167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.409167 (E_RNA) where: Base-Base interactions energy: -134.496 where: short stacking energy: -80.280 Base-Backbone interact. energy: 0.390 local terms energy: -131.303078 where: bonds (distance) C4'-P energy: -40.229 bonds (distance) P-C4' energy: -25.492 flat angles C4'-P-C4' energy: -35.962 flat angles P-C4'-P energy: -18.576 tors. eta vs tors. theta energy: -11.045 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: 1 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -170.759822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.759822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.759822 (E_RNA) where: Base-Base interactions energy: -76.936 where: short stacking energy: -55.997 Base-Backbone interact. energy: -0.948 local terms energy: -92.875563 where: bonds (distance) C4'-P energy: -35.285 bonds (distance) P-C4' energy: -20.761 flat angles C4'-P-C4' energy: -22.173 flat angles P-C4'-P energy: -13.646 tors. eta vs tors. theta energy: -1.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -649.084084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.084084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.084084 (E_RNA) where: Base-Base interactions energy: -449.168 where: short stacking energy: -173.588 Base-Backbone interact. energy: -1.056 local terms energy: -198.859995 where: bonds (distance) C4'-P energy: -37.230 bonds (distance) P-C4' energy: -37.992 flat angles C4'-P-C4' energy: -41.225 flat angles P-C4'-P energy: -30.747 tors. eta vs tors. theta energy: -51.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -606.167686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.167686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.167686 (E_RNA) where: Base-Base interactions energy: -417.913 where: short stacking energy: -166.646 Base-Backbone interact. energy: 0.106 local terms energy: -188.360032 where: bonds (distance) C4'-P energy: -34.387 bonds (distance) P-C4' energy: -37.252 flat angles C4'-P-C4' energy: -32.829 flat angles P-C4'-P energy: -30.854 tors. eta vs tors. theta energy: -53.038 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: 10 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -579.542151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.542151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.542151 (E_RNA) where: Base-Base interactions energy: -398.108 where: short stacking energy: -171.675 Base-Backbone interact. energy: -0.394 local terms energy: -181.040049 where: bonds (distance) C4'-P energy: -32.471 bonds (distance) P-C4' energy: -40.264 flat angles C4'-P-C4' energy: -34.328 flat angles P-C4'-P energy: -24.117 tors. eta vs tors. theta energy: -49.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -586.500291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.500291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.500291 (E_RNA) where: Base-Base interactions energy: -400.765 where: short stacking energy: -175.652 Base-Backbone interact. energy: -0.225 local terms energy: -185.510148 where: bonds (distance) C4'-P energy: -34.050 bonds (distance) P-C4' energy: -29.713 flat angles C4'-P-C4' energy: -43.899 flat angles P-C4'-P energy: -25.833 tors. eta vs tors. theta energy: -52.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -558.148790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.148790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.148790 (E_RNA) where: Base-Base interactions energy: -392.066 where: short stacking energy: -156.915 Base-Backbone interact. energy: -0.876 local terms energy: -165.207583 where: bonds (distance) C4'-P energy: -27.371 bonds (distance) P-C4' energy: -29.065 flat angles C4'-P-C4' energy: -37.054 flat angles P-C4'-P energy: -23.917 tors. eta vs tors. theta energy: -47.800 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: 9 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -530.081044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.081044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.081044 (E_RNA) where: Base-Base interactions energy: -356.378 where: short stacking energy: -154.118 Base-Backbone interact. energy: -0.321 local terms energy: -173.382859 where: bonds (distance) C4'-P energy: -37.002 bonds (distance) P-C4' energy: -36.076 flat angles C4'-P-C4' energy: -34.943 flat angles P-C4'-P energy: -21.064 tors. eta vs tors. theta energy: -44.297 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: 6 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -430.696417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.696417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.696417 (E_RNA) where: Base-Base interactions energy: -292.737 where: short stacking energy: -129.050 Base-Backbone interact. energy: -0.401 local terms energy: -137.558363 where: bonds (distance) C4'-P energy: -21.788 bonds (distance) P-C4' energy: -37.598 flat angles C4'-P-C4' energy: -26.965 flat angles P-C4'-P energy: -21.975 tors. eta vs tors. theta energy: -29.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -403.103793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.103793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.103793 (E_RNA) where: Base-Base interactions energy: -262.243 where: short stacking energy: -114.171 Base-Backbone interact. energy: -1.534 local terms energy: -139.326459 where: bonds (distance) C4'-P energy: -22.597 bonds (distance) P-C4' energy: -32.632 flat angles C4'-P-C4' energy: -32.579 flat angles P-C4'-P energy: -23.947 tors. eta vs tors. theta energy: -27.571 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: 1 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -258.935555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.935555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.935555 (E_RNA) where: Base-Base interactions energy: -149.312 where: short stacking energy: -67.363 Base-Backbone interact. energy: -0.441 local terms energy: -109.182634 where: bonds (distance) C4'-P energy: -28.487 bonds (distance) P-C4' energy: -32.146 flat angles C4'-P-C4' energy: -19.922 flat angles P-C4'-P energy: -22.185 tors. eta vs tors. theta energy: -6.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -230.780067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.780067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.780067 (E_RNA) where: Base-Base interactions energy: -126.645 where: short stacking energy: -64.946 Base-Backbone interact. energy: 0.380 local terms energy: -104.515027 where: bonds (distance) C4'-P energy: -31.355 bonds (distance) P-C4' energy: -30.051 flat angles C4'-P-C4' energy: -29.688 flat angles P-C4'-P energy: -11.511 tors. eta vs tors. theta energy: -1.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -638.847808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.847808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.847808 (E_RNA) where: Base-Base interactions energy: -442.805 where: short stacking energy: -166.426 Base-Backbone interact. energy: 2.294 local terms energy: -198.336538 where: bonds (distance) C4'-P energy: -41.726 bonds (distance) P-C4' energy: -40.287 flat angles C4'-P-C4' energy: -43.520 flat angles P-C4'-P energy: -24.823 tors. eta vs tors. theta energy: -47.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -625.239045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.239045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.239045 (E_RNA) where: Base-Base interactions energy: -431.745 where: short stacking energy: -171.142 Base-Backbone interact. energy: -1.389 local terms energy: -192.104814 where: bonds (distance) C4'-P energy: -41.563 bonds (distance) P-C4' energy: -34.184 flat angles C4'-P-C4' energy: -35.290 flat angles P-C4'-P energy: -23.452 tors. eta vs tors. theta energy: -57.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -588.344435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.344435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.344435 (E_RNA) where: Base-Base interactions energy: -391.082 where: short stacking energy: -172.984 Base-Backbone interact. energy: -0.556 local terms energy: -196.706608 where: bonds (distance) C4'-P energy: -41.549 bonds (distance) P-C4' energy: -35.942 flat angles C4'-P-C4' energy: -39.879 flat angles P-C4'-P energy: -31.194 tors. eta vs tors. theta energy: -48.141 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: 4, replica: 2 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -580.535163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.535163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.535163 (E_RNA) where: Base-Base interactions energy: -401.648 where: short stacking energy: -161.353 Base-Backbone interact. energy: -0.165 local terms energy: -178.722714 where: bonds (distance) C4'-P energy: -29.454 bonds (distance) P-C4' energy: -34.578 flat angles C4'-P-C4' energy: -41.871 flat angles P-C4'-P energy: -23.914 tors. eta vs tors. theta energy: -48.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -589.411333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.411333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.411333 (E_RNA) where: Base-Base interactions energy: -399.212 where: short stacking energy: -178.955 Base-Backbone interact. energy: -1.178 local terms energy: -189.022139 where: bonds (distance) C4'-P energy: -30.032 bonds (distance) P-C4' energy: -32.544 flat angles C4'-P-C4' energy: -43.633 flat angles P-C4'-P energy: -25.927 tors. eta vs tors. theta energy: -56.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -515.695271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.695271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.695271 (E_RNA) where: Base-Base interactions energy: -344.660 where: short stacking energy: -153.220 Base-Backbone interact. energy: -0.393 local terms energy: -170.641934 where: bonds (distance) C4'-P energy: -30.947 bonds (distance) P-C4' energy: -35.084 flat angles C4'-P-C4' energy: -37.275 flat angles P-C4'-P energy: -25.131 tors. eta vs tors. theta energy: -42.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -410.449281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.449281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.449281 (E_RNA) where: Base-Base interactions energy: -292.395 where: short stacking energy: -115.840 Base-Backbone interact. energy: 2.796 local terms energy: -120.850464 where: bonds (distance) C4'-P energy: -21.456 bonds (distance) P-C4' energy: -31.924 flat angles C4'-P-C4' energy: -34.526 flat angles P-C4'-P energy: -9.574 tors. eta vs tors. theta energy: -23.370 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: 295 Temperature: 1.250000 Total energy: -398.458585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.458585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.458585 (E_RNA) where: Base-Base interactions energy: -269.145 where: short stacking energy: -112.799 Base-Backbone interact. energy: 0.959 local terms energy: -130.272563 where: bonds (distance) C4'-P energy: -24.497 bonds (distance) P-C4' energy: -34.008 flat angles C4'-P-C4' energy: -31.417 flat angles P-C4'-P energy: -20.520 tors. eta vs tors. theta energy: -19.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -321.214057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.214057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.214057 (E_RNA) where: Base-Base interactions energy: -197.911 where: short stacking energy: -96.023 Base-Backbone interact. energy: -0.733 local terms energy: -122.570329 where: bonds (distance) C4'-P energy: -29.333 bonds (distance) P-C4' energy: -36.137 flat angles C4'-P-C4' energy: -22.961 flat angles P-C4'-P energy: -18.167 tors. eta vs tors. theta energy: -15.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -219.662611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.662611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.662611 (E_RNA) where: Base-Base interactions energy: -124.341 where: short stacking energy: -77.115 Base-Backbone interact. energy: -0.471 local terms energy: -94.850424 where: bonds (distance) C4'-P energy: -30.910 bonds (distance) P-C4' energy: -17.473 flat angles C4'-P-C4' energy: -23.066 flat angles P-C4'-P energy: -20.872 tors. eta vs tors. theta energy: -2.529 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: 7 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -626.511627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.511627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.511627 (E_RNA) where: Base-Base interactions energy: -419.839 where: short stacking energy: -180.229 Base-Backbone interact. energy: 0.518 local terms energy: -207.191127 where: bonds (distance) C4'-P energy: -33.607 bonds (distance) P-C4' energy: -41.990 flat angles C4'-P-C4' energy: -46.198 flat angles P-C4'-P energy: -28.331 tors. eta vs tors. theta energy: -57.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -641.960933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.960933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.960933 (E_RNA) where: Base-Base interactions energy: -449.620 where: short stacking energy: -190.570 Base-Backbone interact. energy: 0.800 local terms energy: -193.141170 where: bonds (distance) C4'-P energy: -34.632 bonds (distance) P-C4' energy: -34.383 flat angles C4'-P-C4' energy: -42.311 flat angles P-C4'-P energy: -31.914 tors. eta vs tors. theta energy: -49.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -583.178211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.178211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.178211 (E_RNA) where: Base-Base interactions energy: -408.915 where: short stacking energy: -156.246 Base-Backbone interact. energy: -2.789 local terms energy: -171.473984 where: bonds (distance) C4'-P energy: -34.516 bonds (distance) P-C4' energy: -38.125 flat angles C4'-P-C4' energy: -34.067 flat angles P-C4'-P energy: -21.733 tors. eta vs tors. theta energy: -43.033 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: 10 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -579.503455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.503455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.503455 (E_RNA) where: Base-Base interactions energy: -381.989 where: short stacking energy: -179.556 Base-Backbone interact. energy: -0.302 local terms energy: -197.212356 where: bonds (distance) C4'-P energy: -38.760 bonds (distance) P-C4' energy: -37.187 flat angles C4'-P-C4' energy: -43.292 flat angles P-C4'-P energy: -25.365 tors. eta vs tors. theta energy: -52.608 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: 9 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -534.000712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.000712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.000712 (E_RNA) where: Base-Base interactions energy: -364.908 where: short stacking energy: -168.637 Base-Backbone interact. energy: 0.389 local terms energy: -169.481758 where: bonds (distance) C4'-P energy: -27.441 bonds (distance) P-C4' energy: -37.653 flat angles C4'-P-C4' energy: -36.651 flat angles P-C4'-P energy: -23.891 tors. eta vs tors. theta energy: -43.846 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: 5 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -529.735141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.735141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.735141 (E_RNA) where: Base-Base interactions energy: -371.305 where: short stacking energy: -165.850 Base-Backbone interact. energy: -0.153 local terms energy: -158.277009 where: bonds (distance) C4'-P energy: -30.200 bonds (distance) P-C4' energy: -25.986 flat angles C4'-P-C4' energy: -37.083 flat angles P-C4'-P energy: -25.784 tors. eta vs tors. theta energy: -39.223 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: 6 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -425.460268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.460268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.460268 (E_RNA) where: Base-Base interactions energy: -281.529 where: short stacking energy: -118.729 Base-Backbone interact. energy: -0.350 local terms energy: -143.581247 where: bonds (distance) C4'-P energy: -32.613 bonds (distance) P-C4' energy: -32.601 flat angles C4'-P-C4' energy: -31.410 flat angles P-C4'-P energy: -25.810 tors. eta vs tors. theta energy: -21.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -356.283780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.283780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.283780 (E_RNA) where: Base-Base interactions energy: -214.611 where: short stacking energy: -82.463 Base-Backbone interact. energy: -0.980 local terms energy: -140.692692 where: bonds (distance) C4'-P energy: -35.461 bonds (distance) P-C4' energy: -44.764 flat angles C4'-P-C4' energy: -33.860 flat angles P-C4'-P energy: -12.001 tors. eta vs tors. theta energy: -14.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -312.685681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.685681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.685681 (E_RNA) where: Base-Base interactions energy: -199.243 where: short stacking energy: -86.373 Base-Backbone interact. energy: -1.150 local terms energy: -112.292758 where: bonds (distance) C4'-P energy: -31.295 bonds (distance) P-C4' energy: -28.187 flat angles C4'-P-C4' energy: -24.144 flat angles P-C4'-P energy: -17.319 tors. eta vs tors. theta energy: -11.347 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: 4 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -213.496138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.496138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.496138 (E_RNA) where: Base-Base interactions energy: -113.714 where: short stacking energy: -65.959 Base-Backbone interact. energy: 2.293 local terms energy: -102.074895 where: bonds (distance) C4'-P energy: -21.256 bonds (distance) P-C4' energy: -30.377 flat angles C4'-P-C4' energy: -23.177 flat angles P-C4'-P energy: -20.352 tors. eta vs tors. theta energy: -6.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -641.280226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.280226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.280226 (E_RNA) where: Base-Base interactions energy: -440.606 where: short stacking energy: -199.749 Base-Backbone interact. energy: -0.350 local terms energy: -200.324659 where: bonds (distance) C4'-P energy: -37.897 bonds (distance) P-C4' energy: -37.219 flat angles C4'-P-C4' energy: -42.446 flat angles P-C4'-P energy: -24.253 tors. eta vs tors. theta energy: -58.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -613.544547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.544547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.544547 (E_RNA) where: Base-Base interactions energy: -428.078 where: short stacking energy: -171.333 Base-Backbone interact. energy: 0.619 local terms energy: -186.085468 where: bonds (distance) C4'-P energy: -36.377 bonds (distance) P-C4' energy: -38.814 flat angles C4'-P-C4' energy: -42.090 flat angles P-C4'-P energy: -26.332 tors. eta vs tors. theta energy: -42.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -585.668461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.668461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.668461 (E_RNA) where: Base-Base interactions energy: -404.930 where: short stacking energy: -159.178 Base-Backbone interact. energy: -1.580 local terms energy: -179.158050 where: bonds (distance) C4'-P energy: -30.168 bonds (distance) P-C4' energy: -40.397 flat angles C4'-P-C4' energy: -40.544 flat angles P-C4'-P energy: -19.844 tors. eta vs tors. theta energy: -48.205 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: 4, replica: 9 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -568.759940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.759940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.759940 (E_RNA) where: Base-Base interactions energy: -388.452 where: short stacking energy: -168.081 Base-Backbone interact. energy: -0.598 local terms energy: -179.709807 where: bonds (distance) C4'-P energy: -32.919 bonds (distance) P-C4' energy: -34.903 flat angles C4'-P-C4' energy: -39.485 flat angles P-C4'-P energy: -26.441 tors. eta vs tors. theta energy: -45.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -564.354076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.354076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.354076 (E_RNA) where: Base-Base interactions energy: -384.328 where: short stacking energy: -166.485 Base-Backbone interact. energy: -0.058 local terms energy: -179.968157 where: bonds (distance) C4'-P energy: -37.379 bonds (distance) P-C4' energy: -28.747 flat angles C4'-P-C4' energy: -36.056 flat angles P-C4'-P energy: -26.696 tors. eta vs tors. theta energy: -51.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -507.475478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.475478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.475478 (E_RNA) where: Base-Base interactions energy: -350.894 where: short stacking energy: -164.174 Base-Backbone interact. energy: 0.023 local terms energy: -156.604535 where: bonds (distance) C4'-P energy: -18.445 bonds (distance) P-C4' energy: -29.591 flat angles C4'-P-C4' energy: -35.941 flat angles P-C4'-P energy: -27.855 tors. eta vs tors. theta energy: -44.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -441.799913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.799913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.799913 (E_RNA) where: Base-Base interactions energy: -304.604 where: short stacking energy: -134.790 Base-Backbone interact. energy: 0.236 local terms energy: -137.431277 where: bonds (distance) C4'-P energy: -30.786 bonds (distance) P-C4' energy: -23.138 flat angles C4'-P-C4' energy: -29.814 flat angles P-C4'-P energy: -16.689 tors. eta vs tors. theta energy: -37.005 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: 8 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -386.587207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.587207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.587207 (E_RNA) where: Base-Base interactions energy: -243.800 where: short stacking energy: -102.245 Base-Backbone interact. energy: 0.058 local terms energy: -142.845949 where: bonds (distance) C4'-P energy: -31.697 bonds (distance) P-C4' energy: -39.813 flat angles C4'-P-C4' energy: -28.058 flat angles P-C4'-P energy: -22.717 tors. eta vs tors. theta energy: -20.561 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: 9, replica: 1 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -239.967106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.967106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.967106 (E_RNA) where: Base-Base interactions energy: -126.626 where: short stacking energy: -63.103 Base-Backbone interact. energy: -1.487 local terms energy: -111.853594 where: bonds (distance) C4'-P energy: -29.259 bonds (distance) P-C4' energy: -36.596 flat angles C4'-P-C4' energy: -31.213 flat angles P-C4'-P energy: -16.739 tors. eta vs tors. theta energy: 1.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -224.440377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.440377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.440377 (E_RNA) where: Base-Base interactions energy: -112.650 where: short stacking energy: -55.015 Base-Backbone interact. energy: -1.184 local terms energy: -110.607125 where: bonds (distance) C4'-P energy: -35.464 bonds (distance) P-C4' energy: -28.044 flat angles C4'-P-C4' energy: -26.797 flat angles P-C4'-P energy: -19.058 tors. eta vs tors. theta energy: -1.244 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: 1, replica: 3 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -638.372550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.372550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.372550 (E_RNA) where: Base-Base interactions energy: -457.946 where: short stacking energy: -181.926 Base-Backbone interact. energy: 0.163 local terms energy: -180.589945 where: bonds (distance) C4'-P energy: -37.256 bonds (distance) P-C4' energy: -34.972 flat angles C4'-P-C4' energy: -37.998 flat angles P-C4'-P energy: -24.860 tors. eta vs tors. theta energy: -45.503 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: 7 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -632.191790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.191790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.191790 (E_RNA) where: Base-Base interactions energy: -426.482 where: short stacking energy: -179.005 Base-Backbone interact. energy: -0.376 local terms energy: -205.333399 where: bonds (distance) C4'-P energy: -40.487 bonds (distance) P-C4' energy: -40.329 flat angles C4'-P-C4' energy: -46.498 flat angles P-C4'-P energy: -25.758 tors. eta vs tors. theta energy: -52.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -589.184261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.184261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.184261 (E_RNA) where: Base-Base interactions energy: -413.255 where: short stacking energy: -162.070 Base-Backbone interact. energy: -1.127 local terms energy: -174.801882 where: bonds (distance) C4'-P energy: -22.648 bonds (distance) P-C4' energy: -35.585 flat angles C4'-P-C4' energy: -35.970 flat angles P-C4'-P energy: -29.062 tors. eta vs tors. theta energy: -51.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -550.920859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.920859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.920859 (E_RNA) where: Base-Base interactions energy: -386.075 where: short stacking energy: -164.282 Base-Backbone interact. energy: -0.256 local terms energy: -164.589912 where: bonds (distance) C4'-P energy: -33.154 bonds (distance) P-C4' energy: -34.984 flat angles C4'-P-C4' energy: -37.065 flat angles P-C4'-P energy: -20.434 tors. eta vs tors. theta energy: -38.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -545.977350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.977350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.977350 (E_RNA) where: Base-Base interactions energy: -370.317 where: short stacking energy: -173.496 Base-Backbone interact. energy: -0.059 local terms energy: -175.601545 where: bonds (distance) C4'-P energy: -27.962 bonds (distance) P-C4' energy: -33.275 flat angles C4'-P-C4' energy: -40.745 flat angles P-C4'-P energy: -28.855 tors. eta vs tors. theta energy: -44.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -508.257121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.257121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.257121 (E_RNA) where: Base-Base interactions energy: -338.191 where: short stacking energy: -149.353 Base-Backbone interact. energy: -0.776 local terms energy: -169.289844 where: bonds (distance) C4'-P energy: -34.960 bonds (distance) P-C4' energy: -37.882 flat angles C4'-P-C4' energy: -30.022 flat angles P-C4'-P energy: -24.380 tors. eta vs tors. theta energy: -42.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -423.846692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.846692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.846692 (E_RNA) where: Base-Base interactions energy: -246.684 where: short stacking energy: -114.377 Base-Backbone interact. energy: -1.799 local terms energy: -175.363798 where: bonds (distance) C4'-P energy: -35.915 bonds (distance) P-C4' energy: -40.133 flat angles C4'-P-C4' energy: -38.817 flat angles P-C4'-P energy: -29.873 tors. eta vs tors. theta energy: -30.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -416.248584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.248584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.248584 (E_RNA) where: Base-Base interactions energy: -275.328 where: short stacking energy: -130.985 Base-Backbone interact. energy: 0.777 local terms energy: -141.697718 where: bonds (distance) C4'-P energy: -31.390 bonds (distance) P-C4' energy: -31.489 flat angles C4'-P-C4' energy: -39.557 flat angles P-C4'-P energy: -19.867 tors. eta vs tors. theta energy: -19.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -188.608396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.608396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.608396 (E_RNA) where: Base-Base interactions energy: -71.968 where: short stacking energy: -64.852 Base-Backbone interact. energy: 2.326 local terms energy: -118.966560 where: bonds (distance) C4'-P energy: -35.477 bonds (distance) P-C4' energy: -35.464 flat angles C4'-P-C4' energy: -29.213 flat angles P-C4'-P energy: -14.001 tors. eta vs tors. theta energy: -4.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -208.554536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.554536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.554536 (E_RNA) where: Base-Base interactions energy: -109.222 where: short stacking energy: -51.936 Base-Backbone interact. energy: -0.508 local terms energy: -98.825161 where: bonds (distance) C4'-P energy: -32.100 bonds (distance) P-C4' energy: -39.629 flat angles C4'-P-C4' energy: -24.093 flat angles P-C4'-P energy: -8.249 tors. eta vs tors. theta energy: 5.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -624.966518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.966518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.966518 (E_RNA) where: Base-Base interactions energy: -432.254 where: short stacking energy: -168.659 Base-Backbone interact. energy: -1.399 local terms energy: -191.312965 where: bonds (distance) C4'-P energy: -37.898 bonds (distance) P-C4' energy: -38.246 flat angles C4'-P-C4' energy: -38.393 flat angles P-C4'-P energy: -27.740 tors. eta vs tors. theta energy: -49.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -622.223225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.223225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.223225 (E_RNA) where: Base-Base interactions energy: -426.233 where: short stacking energy: -183.622 Base-Backbone interact. energy: -1.064 local terms energy: -194.925774 where: bonds (distance) C4'-P energy: -37.682 bonds (distance) P-C4' energy: -35.655 flat angles C4'-P-C4' energy: -41.588 flat angles P-C4'-P energy: -26.020 tors. eta vs tors. theta energy: -53.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -591.552483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.552483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.552483 (E_RNA) where: Base-Base interactions energy: -412.797 where: short stacking energy: -163.093 Base-Backbone interact. energy: -0.230 local terms energy: -178.526387 where: bonds (distance) C4'-P energy: -38.348 bonds (distance) P-C4' energy: -39.984 flat angles C4'-P-C4' energy: -34.473 flat angles P-C4'-P energy: -18.507 tors. eta vs tors. theta energy: -47.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -565.742049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.742049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.742049 (E_RNA) where: Base-Base interactions energy: -383.713 where: short stacking energy: -175.016 Base-Backbone interact. energy: 0.028 local terms energy: -182.056791 where: bonds (distance) C4'-P energy: -29.316 bonds (distance) P-C4' energy: -36.145 flat angles C4'-P-C4' energy: -40.109 flat angles P-C4'-P energy: -25.615 tors. eta vs tors. theta energy: -50.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -586.780575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.780575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.780575 (E_RNA) where: Base-Base interactions energy: -398.158 where: short stacking energy: -173.307 Base-Backbone interact. energy: 0.631 local terms energy: -189.253508 where: bonds (distance) C4'-P energy: -39.195 bonds (distance) P-C4' energy: -32.253 flat angles C4'-P-C4' energy: -34.880 flat angles P-C4'-P energy: -28.930 tors. eta vs tors. theta energy: -53.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -524.702951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.702951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.702951 (E_RNA) where: Base-Base interactions energy: -358.508 where: short stacking energy: -159.004 Base-Backbone interact. energy: -0.575 local terms energy: -165.619853 where: bonds (distance) C4'-P energy: -31.599 bonds (distance) P-C4' energy: -37.146 flat angles C4'-P-C4' energy: -30.663 flat angles P-C4'-P energy: -23.460 tors. eta vs tors. theta energy: -42.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -384.218505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.218505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.218505 (E_RNA) where: Base-Base interactions energy: -249.368 where: short stacking energy: -113.816 Base-Backbone interact. energy: -3.823 local terms energy: -131.027389 where: bonds (distance) C4'-P energy: -25.627 bonds (distance) P-C4' energy: -32.082 flat angles C4'-P-C4' energy: -34.108 flat angles P-C4'-P energy: -16.275 tors. eta vs tors. theta energy: -22.937 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: 299 Temperature: 1.250000 Total energy: -413.366273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.366273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.366273 (E_RNA) where: Base-Base interactions energy: -276.742 where: short stacking energy: -110.780 Base-Backbone interact. energy: -0.959 local terms energy: -135.666000 where: bonds (distance) C4'-P energy: -29.982 bonds (distance) P-C4' energy: -23.645 flat angles C4'-P-C4' energy: -39.188 flat angles P-C4'-P energy: -26.140 tors. eta vs tors. theta energy: -16.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -191.847511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.847511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.847511 (E_RNA) where: Base-Base interactions energy: -66.606 where: short stacking energy: -54.939 Base-Backbone interact. energy: 0.416 local terms energy: -125.657720 where: bonds (distance) C4'-P energy: -32.621 bonds (distance) P-C4' energy: -35.094 flat angles C4'-P-C4' energy: -34.359 flat angles P-C4'-P energy: -21.058 tors. eta vs tors. theta energy: -2.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -206.963223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.963223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.963223 (E_RNA) where: Base-Base interactions energy: -92.408 where: short stacking energy: -57.230 Base-Backbone interact. energy: -1.438 local terms energy: -113.117601 where: bonds (distance) C4'-P energy: -29.284 bonds (distance) P-C4' energy: -35.415 flat angles C4'-P-C4' energy: -34.256 flat angles P-C4'-P energy: -17.577 tors. eta vs tors. theta energy: 3.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -642.092097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.092097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.092097 (E_RNA) where: Base-Base interactions energy: -456.433 where: short stacking energy: -188.010 Base-Backbone interact. energy: -0.560 local terms energy: -185.098991 where: bonds (distance) C4'-P energy: -34.141 bonds (distance) P-C4' energy: -34.217 flat angles C4'-P-C4' energy: -36.006 flat angles P-C4'-P energy: -24.449 tors. eta vs tors. theta energy: -56.286 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: 3 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -630.840538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.840538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.840538 (E_RNA) where: Base-Base interactions energy: -460.049 where: short stacking energy: -181.425 Base-Backbone interact. energy: -0.749 local terms energy: -170.042505 where: bonds (distance) C4'-P energy: -32.691 bonds (distance) P-C4' energy: -30.142 flat angles C4'-P-C4' energy: -35.303 flat angles P-C4'-P energy: -27.127 tors. eta vs tors. theta energy: -44.779 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: 3, replica: 9 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -589.930127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.930127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.930127 (E_RNA) where: Base-Base interactions energy: -396.117 where: short stacking energy: -175.236 Base-Backbone interact. energy: -0.083 local terms energy: -193.730490 where: bonds (distance) C4'-P energy: -38.150 bonds (distance) P-C4' energy: -35.219 flat angles C4'-P-C4' energy: -38.923 flat angles P-C4'-P energy: -25.381 tors. eta vs tors. theta energy: -56.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -569.363628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.363628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.363628 (E_RNA) where: Base-Base interactions energy: -386.828 where: short stacking energy: -147.740 Base-Backbone interact. energy: -1.090 local terms energy: -181.446151 where: bonds (distance) C4'-P energy: -38.813 bonds (distance) P-C4' energy: -38.452 flat angles C4'-P-C4' energy: -36.334 flat angles P-C4'-P energy: -31.722 tors. eta vs tors. theta energy: -36.126 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: 10 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -570.935172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.935172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.935172 (E_RNA) where: Base-Base interactions energy: -387.587 where: short stacking energy: -162.883 Base-Backbone interact. energy: -1.033 local terms energy: -182.315059 where: bonds (distance) C4'-P energy: -31.783 bonds (distance) P-C4' energy: -34.346 flat angles C4'-P-C4' energy: -36.518 flat angles P-C4'-P energy: -29.731 tors. eta vs tors. theta energy: -49.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -529.061844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.061844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.061844 (E_RNA) where: Base-Base interactions energy: -341.011 where: short stacking energy: -142.682 Base-Backbone interact. energy: -0.573 local terms energy: -187.477348 where: bonds (distance) C4'-P energy: -37.782 bonds (distance) P-C4' energy: -43.711 flat angles C4'-P-C4' energy: -40.404 flat angles P-C4'-P energy: -26.032 tors. eta vs tors. theta energy: -39.548 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: 8 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -410.940851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.940851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.940851 (E_RNA) where: Base-Base interactions energy: -255.481 where: short stacking energy: -115.581 Base-Backbone interact. energy: -0.308 local terms energy: -155.152082 where: bonds (distance) C4'-P energy: -28.509 bonds (distance) P-C4' energy: -37.424 flat angles C4'-P-C4' energy: -39.761 flat angles P-C4'-P energy: -21.809 tors. eta vs tors. theta energy: -27.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -350.485503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.485503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.485503 (E_RNA) where: Base-Base interactions energy: -212.981 where: short stacking energy: -102.314 Base-Backbone interact. energy: -2.337 local terms energy: -135.167174 where: bonds (distance) C4'-P energy: -36.612 bonds (distance) P-C4' energy: -29.397 flat angles C4'-P-C4' energy: -33.548 flat angles P-C4'-P energy: -20.060 tors. eta vs tors. theta energy: -15.551 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: 9, replica: 4 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -180.073491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.073491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.073491 (E_RNA) where: Base-Base interactions energy: -79.710 where: short stacking energy: -55.125 Base-Backbone interact. energy: -0.107 local terms energy: -100.256528 where: bonds (distance) C4'-P energy: -24.904 bonds (distance) P-C4' energy: -37.294 flat angles C4'-P-C4' energy: -21.866 flat angles P-C4'-P energy: -17.216 tors. eta vs tors. theta energy: 1.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -163.070042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.070042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.070042 (E_RNA) where: Base-Base interactions energy: -54.601 where: short stacking energy: -52.481 Base-Backbone interact. energy: -0.381 local terms energy: -108.087517 where: bonds (distance) C4'-P energy: -33.333 bonds (distance) P-C4' energy: -33.834 flat angles C4'-P-C4' energy: -20.006 flat angles P-C4'-P energy: -26.249 tors. eta vs tors. theta energy: 5.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -639.769965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.769965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.769965 (E_RNA) where: Base-Base interactions energy: -437.476 where: short stacking energy: -184.031 Base-Backbone interact. energy: -1.335 local terms energy: -200.959178 where: bonds (distance) C4'-P energy: -34.170 bonds (distance) P-C4' energy: -39.661 flat angles C4'-P-C4' energy: -45.574 flat angles P-C4'-P energy: -24.848 tors. eta vs tors. theta energy: -56.707 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: 3 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -626.027566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.027566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.027566 (E_RNA) where: Base-Base interactions energy: -441.163 where: short stacking energy: -173.083 Base-Backbone interact. energy: -0.584 local terms energy: -184.280471 where: bonds (distance) C4'-P energy: -41.305 bonds (distance) P-C4' energy: -33.691 flat angles C4'-P-C4' energy: -32.854 flat angles P-C4'-P energy: -26.840 tors. eta vs tors. theta energy: -49.590 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: 9 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -590.681947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.681947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.681947 (E_RNA) where: Base-Base interactions energy: -405.439 where: short stacking energy: -181.245 Base-Backbone interact. energy: -0.403 local terms energy: -184.839557 where: bonds (distance) C4'-P energy: -37.869 bonds (distance) P-C4' energy: -29.501 flat angles C4'-P-C4' energy: -43.227 flat angles P-C4'-P energy: -23.216 tors. eta vs tors. theta energy: -51.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -579.185429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.185429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.185429 (E_RNA) where: Base-Base interactions energy: -395.611 where: short stacking energy: -175.211 Base-Backbone interact. energy: 0.016 local terms energy: -183.590181 where: bonds (distance) C4'-P energy: -27.887 bonds (distance) P-C4' energy: -40.036 flat angles C4'-P-C4' energy: -38.750 flat angles P-C4'-P energy: -26.857 tors. eta vs tors. theta energy: -50.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -568.727182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.727182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.727182 (E_RNA) where: Base-Base interactions energy: -389.747 where: short stacking energy: -139.284 Base-Backbone interact. energy: 0.354 local terms energy: -179.334003 where: bonds (distance) C4'-P energy: -35.387 bonds (distance) P-C4' energy: -37.400 flat angles C4'-P-C4' energy: -34.518 flat angles P-C4'-P energy: -29.753 tors. eta vs tors. theta energy: -42.277 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: 5 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -528.866834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.866834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.866834 (E_RNA) where: Base-Base interactions energy: -364.241 where: short stacking energy: -139.475 Base-Backbone interact. energy: 2.044 local terms energy: -166.669650 where: bonds (distance) C4'-P energy: -36.551 bonds (distance) P-C4' energy: -36.033 flat angles C4'-P-C4' energy: -35.130 flat angles P-C4'-P energy: -20.687 tors. eta vs tors. theta energy: -38.270 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: 8 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -427.757795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.757795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.757795 (E_RNA) where: Base-Base interactions energy: -274.676 where: short stacking energy: -116.693 Base-Backbone interact. energy: 0.841 local terms energy: -153.922102 where: bonds (distance) C4'-P energy: -34.178 bonds (distance) P-C4' energy: -31.978 flat angles C4'-P-C4' energy: -39.052 flat angles P-C4'-P energy: -22.619 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: 8, replica: 6 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -397.400326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.400326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.400326 (E_RNA) where: Base-Base interactions energy: -263.394 where: short stacking energy: -101.183 Base-Backbone interact. energy: -0.539 local terms energy: -133.467063 where: bonds (distance) C4'-P energy: -27.697 bonds (distance) P-C4' energy: -30.427 flat angles C4'-P-C4' energy: -32.871 flat angles P-C4'-P energy: -19.029 tors. eta vs tors. theta energy: -23.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -179.476685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.476685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.476685 (E_RNA) where: Base-Base interactions energy: -57.024 where: short stacking energy: -45.435 Base-Backbone interact. energy: -0.407 local terms energy: -122.046295 where: bonds (distance) C4'-P energy: -27.795 bonds (distance) P-C4' energy: -39.641 flat angles C4'-P-C4' energy: -37.718 flat angles P-C4'-P energy: -19.137 tors. eta vs tors. theta energy: 2.245 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: 1 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -173.192306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.192306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.192306 (E_RNA) where: Base-Base interactions energy: -67.393 where: short stacking energy: -58.966 Base-Backbone interact. energy: 1.973 local terms energy: -107.773075 where: bonds (distance) C4'-P energy: -29.888 bonds (distance) P-C4' energy: -29.682 flat angles C4'-P-C4' energy: -29.861 flat angles P-C4'-P energy: -15.600 tors. eta vs tors. theta energy: -2.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -646.372434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.372434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.372434 (E_RNA) where: Base-Base interactions energy: -436.288 where: short stacking energy: -196.802 Base-Backbone interact. energy: -0.511 local terms energy: -209.573564 where: bonds (distance) C4'-P energy: -36.442 bonds (distance) P-C4' energy: -41.303 flat angles C4'-P-C4' energy: -41.238 flat angles P-C4'-P energy: -27.944 tors. eta vs tors. theta energy: -62.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -633.911310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.911310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.911310 (E_RNA) where: Base-Base interactions energy: -444.963 where: short stacking energy: -180.892 Base-Backbone interact. energy: -1.234 local terms energy: -187.714178 where: bonds (distance) C4'-P energy: -33.443 bonds (distance) P-C4' energy: -37.873 flat angles C4'-P-C4' energy: -38.670 flat angles P-C4'-P energy: -29.091 tors. eta vs tors. theta energy: -48.638 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: 10 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -587.690501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.690501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.690501 (E_RNA) where: Base-Base interactions energy: -403.430 where: short stacking energy: -178.009 Base-Backbone interact. energy: -0.594 local terms energy: -183.666240 where: bonds (distance) C4'-P energy: -31.573 bonds (distance) P-C4' energy: -36.690 flat angles C4'-P-C4' energy: -37.813 flat angles P-C4'-P energy: -26.721 tors. eta vs tors. theta energy: -50.869 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: 9 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -563.528042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.528042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.528042 (E_RNA) where: Base-Base interactions energy: -383.956 where: short stacking energy: -168.236 Base-Backbone interact. energy: -0.789 local terms energy: -178.783178 where: bonds (distance) C4'-P energy: -31.061 bonds (distance) P-C4' energy: -30.425 flat angles C4'-P-C4' energy: -41.268 flat angles P-C4'-P energy: -24.363 tors. eta vs tors. theta energy: -51.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -555.921908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.921908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.921908 (E_RNA) where: Base-Base interactions energy: -381.189 where: short stacking energy: -155.891 Base-Backbone interact. energy: -1.189 local terms energy: -173.543598 where: bonds (distance) C4'-P energy: -31.101 bonds (distance) P-C4' energy: -39.869 flat angles C4'-P-C4' energy: -36.080 flat angles P-C4'-P energy: -23.368 tors. eta vs tors. theta energy: -43.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -529.043997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.043997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.043997 (E_RNA) where: Base-Base interactions energy: -361.722 where: short stacking energy: -132.553 Base-Backbone interact. energy: -1.825 local terms energy: -165.497103 where: bonds (distance) C4'-P energy: -29.464 bonds (distance) P-C4' energy: -33.310 flat angles C4'-P-C4' energy: -34.457 flat angles P-C4'-P energy: -27.455 tors. eta vs tors. theta energy: -40.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -395.767014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.767014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.767014 (E_RNA) where: Base-Base interactions energy: -256.885 where: short stacking energy: -136.293 Base-Backbone interact. energy: -0.150 local terms energy: -138.732751 where: bonds (distance) C4'-P energy: -28.823 bonds (distance) P-C4' energy: -32.246 flat angles C4'-P-C4' energy: -38.840 flat angles P-C4'-P energy: -13.234 tors. eta vs tors. theta energy: -25.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -389.244120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.244120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.244120 (E_RNA) where: Base-Base interactions energy: -254.687 where: short stacking energy: -117.947 Base-Backbone interact. energy: -0.710 local terms energy: -133.847176 where: bonds (distance) C4'-P energy: -22.722 bonds (distance) P-C4' energy: -32.668 flat angles C4'-P-C4' energy: -29.093 flat angles P-C4'-P energy: -24.077 tors. eta vs tors. theta energy: -25.287 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: 1 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -181.811377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.811377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.811377 (E_RNA) where: Base-Base interactions energy: -67.335 where: short stacking energy: -52.246 Base-Backbone interact. energy: 0.955 local terms energy: -115.431561 where: bonds (distance) C4'-P energy: -30.614 bonds (distance) P-C4' energy: -29.206 flat angles C4'-P-C4' energy: -33.839 flat angles P-C4'-P energy: -18.094 tors. eta vs tors. theta energy: -3.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -170.267368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.267368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.267368 (E_RNA) where: Base-Base interactions energy: -68.810 where: short stacking energy: -59.881 Base-Backbone interact. energy: -0.697 local terms energy: -100.760510 where: bonds (distance) C4'-P energy: -20.444 bonds (distance) P-C4' energy: -33.853 flat angles C4'-P-C4' energy: -31.582 flat angles P-C4'-P energy: -21.966 tors. eta vs tors. theta energy: 7.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -635.593309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.593309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.593309 (E_RNA) where: Base-Base interactions energy: -427.702 where: short stacking energy: -174.387 Base-Backbone interact. energy: -0.362 local terms energy: -207.529621 where: bonds (distance) C4'-P energy: -37.712 bonds (distance) P-C4' energy: -35.177 flat angles C4'-P-C4' energy: -45.398 flat angles P-C4'-P energy: -30.396 tors. eta vs tors. theta energy: -58.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -626.406098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.406098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.406098 (E_RNA) where: Base-Base interactions energy: -428.906 where: short stacking energy: -172.473 Base-Backbone interact. energy: -0.233 local terms energy: -197.266936 where: bonds (distance) C4'-P energy: -41.673 bonds (distance) P-C4' energy: -40.447 flat angles C4'-P-C4' energy: -41.841 flat angles P-C4'-P energy: -23.017 tors. eta vs tors. theta energy: -50.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -597.829746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.829746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.829746 (E_RNA) where: Base-Base interactions energy: -416.843 where: short stacking energy: -178.695 Base-Backbone interact. energy: -0.239 local terms energy: -180.747718 where: bonds (distance) C4'-P energy: -32.041 bonds (distance) P-C4' energy: -36.567 flat angles C4'-P-C4' energy: -35.708 flat angles P-C4'-P energy: -25.776 tors. eta vs tors. theta energy: -50.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -585.151398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.151398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.151398 (E_RNA) where: Base-Base interactions energy: -384.319 where: short stacking energy: -165.764 Base-Backbone interact. energy: -0.267 local terms energy: -200.565675 where: bonds (distance) C4'-P energy: -42.763 bonds (distance) P-C4' energy: -36.213 flat angles C4'-P-C4' energy: -40.049 flat angles P-C4'-P energy: -28.620 tors. eta vs tors. theta energy: -52.921 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: 5, replica: 2 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -557.991449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.991449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.991449 (E_RNA) where: Base-Base interactions energy: -386.456 where: short stacking energy: -144.445 Base-Backbone interact. energy: -2.131 local terms energy: -169.404902 where: bonds (distance) C4'-P energy: -32.694 bonds (distance) P-C4' energy: -36.955 flat angles C4'-P-C4' energy: -36.054 flat angles P-C4'-P energy: -21.362 tors. eta vs tors. theta energy: -42.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -530.197049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.197049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.197049 (E_RNA) where: Base-Base interactions energy: -369.141 where: short stacking energy: -133.295 Base-Backbone interact. energy: -0.419 local terms energy: -160.637067 where: bonds (distance) C4'-P energy: -36.412 bonds (distance) P-C4' energy: -31.295 flat angles C4'-P-C4' energy: -27.549 flat angles P-C4'-P energy: -28.217 tors. eta vs tors. theta energy: -37.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -409.832169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.832169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.832169 (E_RNA) where: Base-Base interactions energy: -274.960 where: short stacking energy: -134.091 Base-Backbone interact. energy: -0.663 local terms energy: -134.209068 where: bonds (distance) C4'-P energy: -31.175 bonds (distance) P-C4' energy: -7.863 flat angles C4'-P-C4' energy: -42.240 flat angles P-C4'-P energy: -24.910 tors. eta vs tors. theta energy: -28.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -325.704173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.704173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.704173 (E_RNA) where: Base-Base interactions energy: -196.147 where: short stacking energy: -88.380 Base-Backbone interact. energy: -0.680 local terms energy: -128.877533 where: bonds (distance) C4'-P energy: -32.532 bonds (distance) P-C4' energy: -32.402 flat angles C4'-P-C4' energy: -31.516 flat angles P-C4'-P energy: -18.352 tors. eta vs tors. theta energy: -14.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -206.609170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.609170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.609170 (E_RNA) where: Base-Base interactions energy: -85.087 where: short stacking energy: -71.603 Base-Backbone interact. energy: -1.141 local terms energy: -120.381455 where: bonds (distance) C4'-P energy: -29.028 bonds (distance) P-C4' energy: -34.587 flat angles C4'-P-C4' energy: -29.770 flat angles P-C4'-P energy: -17.031 tors. eta vs tors. theta energy: -9.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -168.847413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.847413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.847413 (E_RNA) where: Base-Base interactions energy: -55.465 where: short stacking energy: -49.982 Base-Backbone interact. energy: -0.631 local terms energy: -112.751482 where: bonds (distance) C4'-P energy: -35.390 bonds (distance) P-C4' energy: -33.535 flat angles C4'-P-C4' energy: -31.323 flat angles P-C4'-P energy: -10.792 tors. eta vs tors. theta energy: -1.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -635.769042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.769042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.769042 (E_RNA) where: Base-Base interactions energy: -427.497 where: short stacking energy: -179.524 Base-Backbone interact. energy: -1.420 local terms energy: -206.852366 where: bonds (distance) C4'-P energy: -39.858 bonds (distance) P-C4' energy: -40.996 flat angles C4'-P-C4' energy: -42.340 flat angles P-C4'-P energy: -29.488 tors. eta vs tors. theta energy: -54.169 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: 3 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -615.474490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.474490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.474490 (E_RNA) where: Base-Base interactions energy: -428.329 where: short stacking energy: -176.183 Base-Backbone interact. energy: -1.275 local terms energy: -185.870424 where: bonds (distance) C4'-P energy: -38.700 bonds (distance) P-C4' energy: -40.068 flat angles C4'-P-C4' energy: -40.431 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -43.864 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: 10 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -596.268451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.268451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.268451 (E_RNA) where: Base-Base interactions energy: -412.920 where: short stacking energy: -177.937 Base-Backbone interact. energy: -0.274 local terms energy: -183.074151 where: bonds (distance) C4'-P energy: -37.049 bonds (distance) P-C4' energy: -32.799 flat angles C4'-P-C4' energy: -36.962 flat angles P-C4'-P energy: -24.115 tors. eta vs tors. theta energy: -52.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -575.325160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.325160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.325160 (E_RNA) where: Base-Base interactions energy: -396.410 where: short stacking energy: -178.988 Base-Backbone interact. energy: 0.057 local terms energy: -178.971559 where: bonds (distance) C4'-P energy: -32.024 bonds (distance) P-C4' energy: -33.137 flat angles C4'-P-C4' energy: -39.213 flat angles P-C4'-P energy: -18.447 tors. eta vs tors. theta energy: -56.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -531.231824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.231824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.231824 (E_RNA) where: Base-Base interactions energy: -354.526 where: short stacking energy: -154.009 Base-Backbone interact. energy: -1.481 local terms energy: -175.224135 where: bonds (distance) C4'-P energy: -34.819 bonds (distance) P-C4' energy: -29.548 flat angles C4'-P-C4' energy: -41.198 flat angles P-C4'-P energy: -24.966 tors. eta vs tors. theta energy: -44.694 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: 2 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -545.725589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.725589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.725589 (E_RNA) where: Base-Base interactions energy: -376.405 where: short stacking energy: -149.363 Base-Backbone interact. energy: -0.600 local terms energy: -168.720813 where: bonds (distance) C4'-P energy: -34.165 bonds (distance) P-C4' energy: -36.553 flat angles C4'-P-C4' energy: -37.656 flat angles P-C4'-P energy: -18.793 tors. eta vs tors. theta energy: -41.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -363.326023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.326023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.326023 (E_RNA) where: Base-Base interactions energy: -229.899 where: short stacking energy: -111.412 Base-Backbone interact. energy: -1.199 local terms energy: -132.228426 where: bonds (distance) C4'-P energy: -30.025 bonds (distance) P-C4' energy: -36.585 flat angles C4'-P-C4' energy: -31.463 flat angles P-C4'-P energy: -17.673 tors. eta vs tors. theta energy: -16.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -329.670676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.670676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.670676 (E_RNA) where: Base-Base interactions energy: -201.018 where: short stacking energy: -91.633 Base-Backbone interact. energy: -0.455 local terms energy: -128.196945 where: bonds (distance) C4'-P energy: -30.187 bonds (distance) P-C4' energy: -34.597 flat angles C4'-P-C4' energy: -27.253 flat angles P-C4'-P energy: -22.011 tors. eta vs tors. theta energy: -14.148 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: 4 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -185.838281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.838281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.838281 (E_RNA) where: Base-Base interactions energy: -74.177 where: short stacking energy: -42.592 Base-Backbone interact. energy: -1.271 local terms energy: -110.390295 where: bonds (distance) C4'-P energy: -43.246 bonds (distance) P-C4' energy: -38.418 flat angles C4'-P-C4' energy: -22.488 flat angles P-C4'-P energy: -6.494 tors. eta vs tors. theta energy: 0.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -187.000897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.000897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.000897 (E_RNA) where: Base-Base interactions energy: -78.331 where: short stacking energy: -47.903 Base-Backbone interact. energy: -0.581 local terms energy: -108.089130 where: bonds (distance) C4'-P energy: -30.613 bonds (distance) P-C4' energy: -38.297 flat angles C4'-P-C4' energy: -25.944 flat angles P-C4'-P energy: -13.264 tors. eta vs tors. theta energy: 0.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -630.572446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.572446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.572446 (E_RNA) where: Base-Base interactions energy: -434.690 where: short stacking energy: -180.548 Base-Backbone interact. energy: -0.575 local terms energy: -195.307484 where: bonds (distance) C4'-P energy: -27.098 bonds (distance) P-C4' energy: -38.403 flat angles C4'-P-C4' energy: -47.012 flat angles P-C4'-P energy: -27.686 tors. eta vs tors. theta energy: -55.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -630.961761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.961761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.961761 (E_RNA) where: Base-Base interactions energy: -443.539 where: short stacking energy: -186.403 Base-Backbone interact. energy: 0.516 local terms energy: -187.938525 where: bonds (distance) C4'-P energy: -33.706 bonds (distance) P-C4' energy: -30.252 flat angles C4'-P-C4' energy: -42.663 flat angles P-C4'-P energy: -25.834 tors. eta vs tors. theta energy: -55.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -616.305558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.305558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.305558 (E_RNA) where: Base-Base interactions energy: -430.119 where: short stacking energy: -171.036 Base-Backbone interact. energy: -0.651 local terms energy: -185.535458 where: bonds (distance) C4'-P energy: -42.318 bonds (distance) P-C4' energy: -32.960 flat angles C4'-P-C4' energy: -35.816 flat angles P-C4'-P energy: -29.016 tors. eta vs tors. theta energy: -45.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -573.918645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.918645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.918645 (E_RNA) where: Base-Base interactions energy: -387.791 where: short stacking energy: -164.467 Base-Backbone interact. energy: 0.612 local terms energy: -186.740145 where: bonds (distance) C4'-P energy: -27.254 bonds (distance) P-C4' energy: -41.479 flat angles C4'-P-C4' energy: -41.997 flat angles P-C4'-P energy: -27.382 tors. eta vs tors. theta energy: -48.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -535.704534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.704534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.704534 (E_RNA) where: Base-Base interactions energy: -355.681 where: short stacking energy: -166.847 Base-Backbone interact. energy: -0.047 local terms energy: -179.976087 where: bonds (distance) C4'-P energy: -35.423 bonds (distance) P-C4' energy: -33.950 flat angles C4'-P-C4' energy: -32.218 flat angles P-C4'-P energy: -31.860 tors. eta vs tors. theta energy: -46.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -555.598143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.598143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.598143 (E_RNA) where: Base-Base interactions energy: -390.709 where: short stacking energy: -150.940 Base-Backbone interact. energy: -0.869 local terms energy: -164.020482 where: bonds (distance) C4'-P energy: -32.115 bonds (distance) P-C4' energy: -33.245 flat angles C4'-P-C4' energy: -32.177 flat angles P-C4'-P energy: -24.543 tors. eta vs tors. theta energy: -41.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -391.081891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.081891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.081891 (E_RNA) where: Base-Base interactions energy: -243.275 where: short stacking energy: -115.450 Base-Backbone interact. energy: -1.532 local terms energy: -146.275055 where: bonds (distance) C4'-P energy: -35.745 bonds (distance) P-C4' energy: -21.986 flat angles C4'-P-C4' energy: -39.449 flat angles P-C4'-P energy: -24.562 tors. eta vs tors. theta energy: -24.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -292.795472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.795472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.795472 (E_RNA) where: Base-Base interactions energy: -173.220 where: short stacking energy: -91.734 Base-Backbone interact. energy: 4.256 local terms energy: -123.831442 where: bonds (distance) C4'-P energy: -31.652 bonds (distance) P-C4' energy: -30.226 flat angles C4'-P-C4' energy: -25.106 flat angles P-C4'-P energy: -22.288 tors. eta vs tors. theta energy: -14.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -201.515549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.515549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.515549 (E_RNA) where: Base-Base interactions energy: -90.824 where: short stacking energy: -63.439 Base-Backbone interact. energy: -0.377 local terms energy: -110.313959 where: bonds (distance) C4'-P energy: -27.803 bonds (distance) P-C4' energy: -32.478 flat angles C4'-P-C4' energy: -26.453 flat angles P-C4'-P energy: -17.561 tors. eta vs tors. theta energy: -6.020 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: 1 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -186.172747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.172747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.172747 (E_RNA) where: Base-Base interactions energy: -78.853 where: short stacking energy: -71.142 Base-Backbone interact. energy: -0.450 local terms energy: -106.869919 where: bonds (distance) C4'-P energy: -33.004 bonds (distance) P-C4' energy: -22.093 flat angles C4'-P-C4' energy: -23.280 flat angles P-C4'-P energy: -9.040 tors. eta vs tors. theta energy: -19.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -639.030939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.030939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.030939 (E_RNA) where: Base-Base interactions energy: -437.030 where: short stacking energy: -191.667 Base-Backbone interact. energy: -0.226 local terms energy: -201.774969 where: bonds (distance) C4'-P energy: -38.614 bonds (distance) P-C4' energy: -37.607 flat angles C4'-P-C4' energy: -39.724 flat angles P-C4'-P energy: -26.646 tors. eta vs tors. theta energy: -59.183 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: 2, replica: 7 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -626.760837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.760837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.760837 (E_RNA) where: Base-Base interactions energy: -436.578 where: short stacking energy: -180.356 Base-Backbone interact. energy: -0.396 local terms energy: -189.787001 where: bonds (distance) C4'-P energy: -37.327 bonds (distance) P-C4' energy: -35.399 flat angles C4'-P-C4' energy: -39.254 flat angles P-C4'-P energy: -24.808 tors. eta vs tors. theta energy: -53.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -612.953645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.953645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.953645 (E_RNA) where: Base-Base interactions energy: -432.178 where: short stacking energy: -179.252 Base-Backbone interact. energy: 0.625 local terms energy: -181.400788 where: bonds (distance) C4'-P energy: -35.124 bonds (distance) P-C4' energy: -35.783 flat angles C4'-P-C4' energy: -32.102 flat angles P-C4'-P energy: -33.090 tors. eta vs tors. theta energy: -45.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -583.440508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.440508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.440508 (E_RNA) where: Base-Base interactions energy: -390.923 where: short stacking energy: -161.767 Base-Backbone interact. energy: -0.555 local terms energy: -191.962145 where: bonds (distance) C4'-P energy: -35.931 bonds (distance) P-C4' energy: -33.392 flat angles C4'-P-C4' energy: -37.890 flat angles P-C4'-P energy: -32.385 tors. eta vs tors. theta energy: -52.364 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: 2 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -557.824275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.824275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.824275 (E_RNA) where: Base-Base interactions energy: -395.735 where: short stacking energy: -151.450 Base-Backbone interact. energy: -1.194 local terms energy: -160.895553 where: bonds (distance) C4'-P energy: -30.651 bonds (distance) P-C4' energy: -33.352 flat angles C4'-P-C4' energy: -32.223 flat angles P-C4'-P energy: -24.427 tors. eta vs tors. theta energy: -40.242 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: 5 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -509.624211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.624211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.624211 (E_RNA) where: Base-Base interactions energy: -344.593 where: short stacking energy: -130.007 Base-Backbone interact. energy: -1.596 local terms energy: -163.434424 where: bonds (distance) C4'-P energy: -35.178 bonds (distance) P-C4' energy: -40.182 flat angles C4'-P-C4' energy: -37.264 flat angles P-C4'-P energy: -18.039 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: 7, replica: 6 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -378.511473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.511473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.511473 (E_RNA) where: Base-Base interactions energy: -243.659 where: short stacking energy: -122.326 Base-Backbone interact. energy: -0.084 local terms energy: -134.768941 where: bonds (distance) C4'-P energy: -29.487 bonds (distance) P-C4' energy: -28.448 flat angles C4'-P-C4' energy: -40.004 flat angles P-C4'-P energy: -16.566 tors. eta vs tors. theta energy: -20.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -271.877643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.877643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.877643 (E_RNA) where: Base-Base interactions energy: -137.351 where: short stacking energy: -81.499 Base-Backbone interact. energy: -0.600 local terms energy: -133.926482 where: bonds (distance) C4'-P energy: -34.974 bonds (distance) P-C4' energy: -35.777 flat angles C4'-P-C4' energy: -36.192 flat angles P-C4'-P energy: -18.234 tors. eta vs tors. theta energy: -8.750 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: 9, replica: 1 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -194.932982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.932982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.932982 (E_RNA) where: Base-Base interactions energy: -94.938 where: short stacking energy: -49.806 Base-Backbone interact. energy: -0.310 local terms energy: -99.684697 where: bonds (distance) C4'-P energy: -28.180 bonds (distance) P-C4' energy: -32.772 flat angles C4'-P-C4' energy: -19.802 flat angles P-C4'-P energy: -18.158 tors. eta vs tors. theta energy: -0.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -182.520366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.520366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.520366 (E_RNA) where: Base-Base interactions energy: -73.840 where: short stacking energy: -51.131 Base-Backbone interact. energy: 2.139 local terms energy: -110.819295 where: bonds (distance) C4'-P energy: -34.076 bonds (distance) P-C4' energy: -33.808 flat angles C4'-P-C4' energy: -26.029 flat angles P-C4'-P energy: -18.117 tors. eta vs tors. theta energy: 1.211 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: 10 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -632.565709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.565709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.565709 (E_RNA) where: Base-Base interactions energy: -430.984 where: short stacking energy: -178.018 Base-Backbone interact. energy: 0.272 local terms energy: -201.854326 where: bonds (distance) C4'-P energy: -37.395 bonds (distance) P-C4' energy: -35.828 flat angles C4'-P-C4' energy: -41.989 flat angles P-C4'-P energy: -34.052 tors. eta vs tors. theta energy: -52.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -639.956644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.956644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.956644 (E_RNA) where: Base-Base interactions energy: -434.608 where: short stacking energy: -176.429 Base-Backbone interact. energy: -2.931 local terms energy: -202.417236 where: bonds (distance) C4'-P energy: -36.944 bonds (distance) P-C4' energy: -41.870 flat angles C4'-P-C4' energy: -37.751 flat angles P-C4'-P energy: -32.726 tors. eta vs tors. theta energy: -53.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -596.976802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.976802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.976802 (E_RNA) where: Base-Base interactions energy: -404.686 where: short stacking energy: -173.375 Base-Backbone interact. energy: -0.636 local terms energy: -191.654062 where: bonds (distance) C4'-P energy: -32.234 bonds (distance) P-C4' energy: -36.173 flat angles C4'-P-C4' energy: -37.982 flat angles P-C4'-P energy: -33.266 tors. eta vs tors. theta energy: -52.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -573.192935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.192935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.192935 (E_RNA) where: Base-Base interactions energy: -405.838 where: short stacking energy: -162.169 Base-Backbone interact. energy: -1.411 local terms energy: -165.943729 where: bonds (distance) C4'-P energy: -29.838 bonds (distance) P-C4' energy: -37.533 flat angles C4'-P-C4' energy: -32.939 flat angles P-C4'-P energy: -24.677 tors. eta vs tors. theta energy: -40.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -534.890169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.890169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.890169 (E_RNA) where: Base-Base interactions energy: -357.582 where: short stacking energy: -158.792 Base-Backbone interact. energy: -0.074 local terms energy: -177.234902 where: bonds (distance) C4'-P energy: -32.320 bonds (distance) P-C4' energy: -35.670 flat angles C4'-P-C4' energy: -38.312 flat angles P-C4'-P energy: -24.036 tors. eta vs tors. theta energy: -46.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -527.069427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.069427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.069427 (E_RNA) where: Base-Base interactions energy: -349.647 where: short stacking energy: -156.121 Base-Backbone interact. energy: -0.693 local terms energy: -176.729592 where: bonds (distance) C4'-P energy: -29.561 bonds (distance) P-C4' energy: -35.459 flat angles C4'-P-C4' energy: -34.557 flat angles P-C4'-P energy: -29.677 tors. eta vs tors. theta energy: -47.475 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: 6 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -362.507710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.507710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.507710 (E_RNA) where: Base-Base interactions energy: -234.147 where: short stacking energy: -93.226 Base-Backbone interact. energy: -0.848 local terms energy: -127.513573 where: bonds (distance) C4'-P energy: -29.389 bonds (distance) P-C4' energy: -38.235 flat angles C4'-P-C4' energy: -33.411 flat angles P-C4'-P energy: -18.222 tors. eta vs tors. theta energy: -8.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -285.260254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.260254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.260254 (E_RNA) where: Base-Base interactions energy: -150.742 where: short stacking energy: -96.610 Base-Backbone interact. energy: -0.331 local terms energy: -134.187574 where: bonds (distance) C4'-P energy: -33.422 bonds (distance) P-C4' energy: -31.283 flat angles C4'-P-C4' energy: -33.055 flat angles P-C4'-P energy: -19.851 tors. eta vs tors. theta energy: -16.577 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: 1 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -186.257153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.257153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.257153 (E_RNA) where: Base-Base interactions energy: -66.288 where: short stacking energy: -54.963 Base-Backbone interact. energy: -0.615 local terms energy: -119.353963 where: bonds (distance) C4'-P energy: -32.193 bonds (distance) P-C4' energy: -33.282 flat angles C4'-P-C4' energy: -30.190 flat angles P-C4'-P energy: -20.293 tors. eta vs tors. theta energy: -3.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -182.764001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.764001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.764001 (E_RNA) where: Base-Base interactions energy: -74.741 where: short stacking energy: -50.688 Base-Backbone interact. energy: 1.996 local terms energy: -110.019212 where: bonds (distance) C4'-P energy: -27.727 bonds (distance) P-C4' energy: -37.080 flat angles C4'-P-C4' energy: -37.296 flat angles P-C4'-P energy: -7.836 tors. eta vs tors. theta energy: -0.080 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: 3 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -642.871519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.871519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.871519 (E_RNA) where: Base-Base interactions energy: -445.058 where: short stacking energy: -180.695 Base-Backbone interact. energy: -0.428 local terms energy: -197.385406 where: bonds (distance) C4'-P energy: -38.360 bonds (distance) P-C4' energy: -38.743 flat angles C4'-P-C4' energy: -45.501 flat angles P-C4'-P energy: -26.650 tors. eta vs tors. theta energy: -48.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -623.063736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.063736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.063736 (E_RNA) where: Base-Base interactions energy: -430.700 where: short stacking energy: -195.763 Base-Backbone interact. energy: -0.218 local terms energy: -192.145614 where: bonds (distance) C4'-P energy: -27.178 bonds (distance) P-C4' energy: -31.560 flat angles C4'-P-C4' energy: -37.630 flat angles P-C4'-P energy: -35.651 tors. eta vs tors. theta energy: -60.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -578.617801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.617801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.617801 (E_RNA) where: Base-Base interactions energy: -401.404 where: short stacking energy: -148.013 Base-Backbone interact. energy: -1.666 local terms energy: -175.547904 where: bonds (distance) C4'-P energy: -31.029 bonds (distance) P-C4' energy: -38.279 flat angles C4'-P-C4' energy: -35.993 flat angles P-C4'-P energy: -25.761 tors. eta vs tors. theta energy: -44.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -581.993053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.993053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.993053 (E_RNA) where: Base-Base interactions energy: -406.330 where: short stacking energy: -171.207 Base-Backbone interact. energy: 1.243 local terms energy: -176.905882 where: bonds (distance) C4'-P energy: -30.488 bonds (distance) P-C4' energy: -28.331 flat angles C4'-P-C4' energy: -40.433 flat angles P-C4'-P energy: -32.625 tors. eta vs tors. theta energy: -45.029 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: 5 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -544.648541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.648541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.648541 (E_RNA) where: Base-Base interactions energy: -373.024 where: short stacking energy: -162.213 Base-Backbone interact. energy: -0.772 local terms energy: -170.853324 where: bonds (distance) C4'-P energy: -39.169 bonds (distance) P-C4' energy: -29.056 flat angles C4'-P-C4' energy: -34.734 flat angles P-C4'-P energy: -23.700 tors. eta vs tors. theta energy: -44.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -538.256287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.256287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.256287 (E_RNA) where: Base-Base interactions energy: -371.522 where: short stacking energy: -163.860 Base-Backbone interact. energy: -1.148 local terms energy: -165.586651 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -26.906 flat angles C4'-P-C4' energy: -35.955 flat angles P-C4'-P energy: -28.570 tors. eta vs tors. theta energy: -49.158 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: 6 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -387.445989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.445989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.445989 (E_RNA) where: Base-Base interactions energy: -246.144 where: short stacking energy: -107.530 Base-Backbone interact. energy: -1.249 local terms energy: -140.053228 where: bonds (distance) C4'-P energy: -26.886 bonds (distance) P-C4' energy: -37.836 flat angles C4'-P-C4' energy: -29.851 flat angles P-C4'-P energy: -16.556 tors. eta vs tors. theta energy: -28.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -263.352487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.352487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.352487 (E_RNA) where: Base-Base interactions energy: -137.988 where: short stacking energy: -97.131 Base-Backbone interact. energy: -0.362 local terms energy: -125.002356 where: bonds (distance) C4'-P energy: -31.720 bonds (distance) P-C4' energy: -31.214 flat angles C4'-P-C4' energy: -28.721 flat angles P-C4'-P energy: -20.588 tors. eta vs tors. theta energy: -12.759 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: 4 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -169.834221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.834221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.834221 (E_RNA) where: Base-Base interactions energy: -56.736 where: short stacking energy: -53.890 Base-Backbone interact. energy: -0.664 local terms energy: -112.433597 where: bonds (distance) C4'-P energy: -40.643 bonds (distance) P-C4' energy: -24.674 flat angles C4'-P-C4' energy: -28.836 flat angles P-C4'-P energy: -11.904 tors. eta vs tors. theta energy: -6.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -169.244737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.244737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.244737 (E_RNA) where: Base-Base interactions energy: -56.179 where: short stacking energy: -52.007 Base-Backbone interact. energy: -0.550 local terms energy: -112.515470 where: bonds (distance) C4'-P energy: -39.332 bonds (distance) P-C4' energy: -37.700 flat angles C4'-P-C4' energy: -17.746 flat angles P-C4'-P energy: -16.828 tors. eta vs tors. theta energy: -0.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -640.262118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.262118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.262118 (E_RNA) where: Base-Base interactions energy: -439.324 where: short stacking energy: -186.588 Base-Backbone interact. energy: -1.237 local terms energy: -199.700390 where: bonds (distance) C4'-P energy: -35.299 bonds (distance) P-C4' energy: -44.395 flat angles C4'-P-C4' energy: -40.633 flat angles P-C4'-P energy: -28.629 tors. eta vs tors. theta energy: -50.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -603.315338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.315338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.315338 (E_RNA) where: Base-Base interactions energy: -410.127 where: short stacking energy: -164.082 Base-Backbone interact. energy: -0.649 local terms energy: -192.538659 where: bonds (distance) C4'-P energy: -36.471 bonds (distance) P-C4' energy: -40.316 flat angles C4'-P-C4' energy: -44.704 flat angles P-C4'-P energy: -25.070 tors. eta vs tors. theta energy: -45.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -606.790280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.790280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.790280 (E_RNA) where: Base-Base interactions energy: -402.858 where: short stacking energy: -176.104 Base-Backbone interact. energy: -0.456 local terms energy: -203.476246 where: bonds (distance) C4'-P energy: -42.208 bonds (distance) P-C4' energy: -35.323 flat angles C4'-P-C4' energy: -41.964 flat angles P-C4'-P energy: -31.874 tors. eta vs tors. theta energy: -52.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -586.368500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.368500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.368500 (E_RNA) where: Base-Base interactions energy: -408.523 where: short stacking energy: -182.953 Base-Backbone interact. energy: -0.515 local terms energy: -177.330360 where: bonds (distance) C4'-P energy: -31.867 bonds (distance) P-C4' energy: -34.400 flat angles C4'-P-C4' energy: -41.990 flat angles P-C4'-P energy: -15.685 tors. eta vs tors. theta energy: -53.388 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: 7 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -555.822447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.822447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.822447 (E_RNA) where: Base-Base interactions energy: -378.469 where: short stacking energy: -154.637 Base-Backbone interact. energy: -1.153 local terms energy: -176.200414 where: bonds (distance) C4'-P energy: -33.513 bonds (distance) P-C4' energy: -35.907 flat angles C4'-P-C4' energy: -34.367 flat angles P-C4'-P energy: -26.721 tors. eta vs tors. theta energy: -45.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -425.263969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.263969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.263969 (E_RNA) where: Base-Base interactions energy: -265.987 where: short stacking energy: -115.725 Base-Backbone interact. energy: -3.900 local terms energy: -155.376241 where: bonds (distance) C4'-P energy: -25.537 bonds (distance) P-C4' energy: -40.315 flat angles C4'-P-C4' energy: -35.781 flat angles P-C4'-P energy: -29.024 tors. eta vs tors. theta energy: -24.720 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: 7, replica: 9 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -492.664438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.664438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.664438 (E_RNA) where: Base-Base interactions energy: -328.222 where: short stacking energy: -138.534 Base-Backbone interact. energy: -0.886 local terms energy: -163.556228 where: bonds (distance) C4'-P energy: -33.955 bonds (distance) P-C4' energy: -38.653 flat angles C4'-P-C4' energy: -33.867 flat angles P-C4'-P energy: -17.917 tors. eta vs tors. theta energy: -39.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -266.128755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.128755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.128755 (E_RNA) where: Base-Base interactions energy: -157.975 where: short stacking energy: -81.644 Base-Backbone interact. energy: 2.194 local terms energy: -110.348226 where: bonds (distance) C4'-P energy: -17.676 bonds (distance) P-C4' energy: -36.808 flat angles C4'-P-C4' energy: -27.677 flat angles P-C4'-P energy: -13.242 tors. eta vs tors. theta energy: -14.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -179.591768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.591768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.591768 (E_RNA) where: Base-Base interactions energy: -71.447 where: short stacking energy: -56.484 Base-Backbone interact. energy: 0.647 local terms energy: -108.791593 where: bonds (distance) C4'-P energy: -29.468 bonds (distance) P-C4' energy: -38.824 flat angles C4'-P-C4' energy: -20.742 flat angles P-C4'-P energy: -18.811 tors. eta vs tors. theta energy: -0.946 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: 1 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -165.011259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.011259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.011259 (E_RNA) where: Base-Base interactions energy: -64.786 where: short stacking energy: -61.581 Base-Backbone interact. energy: 0.470 local terms energy: -100.695361 where: bonds (distance) C4'-P energy: -24.645 bonds (distance) P-C4' energy: -34.701 flat angles C4'-P-C4' energy: -25.480 flat angles P-C4'-P energy: -17.697 tors. eta vs tors. theta energy: 1.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -637.683644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.683644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.683644 (E_RNA) where: Base-Base interactions energy: -446.063 where: short stacking energy: -190.456 Base-Backbone interact. energy: 0.006 local terms energy: -191.625728 where: bonds (distance) C4'-P energy: -27.427 bonds (distance) P-C4' energy: -41.086 flat angles C4'-P-C4' energy: -41.689 flat angles P-C4'-P energy: -30.122 tors. eta vs tors. theta energy: -51.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -601.912806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.912806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.912806 (E_RNA) where: Base-Base interactions energy: -425.675 where: short stacking energy: -163.266 Base-Backbone interact. energy: -1.482 local terms energy: -174.755647 where: bonds (distance) C4'-P energy: -30.973 bonds (distance) P-C4' energy: -40.749 flat angles C4'-P-C4' energy: -38.188 flat angles P-C4'-P energy: -22.765 tors. eta vs tors. theta energy: -42.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -580.364045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.364045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.364045 (E_RNA) where: Base-Base interactions energy: -400.430 where: short stacking energy: -176.246 Base-Backbone interact. energy: -0.358 local terms energy: -179.575242 where: bonds (distance) C4'-P energy: -31.326 bonds (distance) P-C4' energy: -31.425 flat angles C4'-P-C4' energy: -34.441 flat angles P-C4'-P energy: -29.397 tors. eta vs tors. theta energy: -52.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -594.522370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.522370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.522370 (E_RNA) where: Base-Base interactions energy: -405.868 where: short stacking energy: -182.827 Base-Backbone interact. energy: -0.711 local terms energy: -187.943312 where: bonds (distance) C4'-P energy: -22.103 bonds (distance) P-C4' energy: -36.658 flat angles C4'-P-C4' energy: -40.176 flat angles P-C4'-P energy: -29.798 tors. eta vs tors. theta energy: -59.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -580.181605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.181605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.181605 (E_RNA) where: Base-Base interactions energy: -408.273 where: short stacking energy: -159.809 Base-Backbone interact. energy: -0.613 local terms energy: -171.295930 where: bonds (distance) C4'-P energy: -33.567 bonds (distance) P-C4' energy: -33.359 flat angles C4'-P-C4' energy: -38.817 flat angles P-C4'-P energy: -23.854 tors. eta vs tors. theta energy: -41.700 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: 6 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -435.417639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.417639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.417639 (E_RNA) where: Base-Base interactions energy: -278.536 where: short stacking energy: -126.910 Base-Backbone interact. energy: 0.434 local terms energy: -157.316053 where: bonds (distance) C4'-P energy: -31.068 bonds (distance) P-C4' energy: -39.367 flat angles C4'-P-C4' energy: -32.193 flat angles P-C4'-P energy: -21.507 tors. eta vs tors. theta energy: -33.182 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: 9 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -522.775203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.775203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.775203 (E_RNA) where: Base-Base interactions energy: -362.619 where: short stacking energy: -159.240 Base-Backbone interact. energy: -1.048 local terms energy: -159.108066 where: bonds (distance) C4'-P energy: -30.479 bonds (distance) P-C4' energy: -36.027 flat angles C4'-P-C4' energy: -29.240 flat angles P-C4'-P energy: -18.117 tors. eta vs tors. theta energy: -45.244 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: 8 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -299.759955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.759955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.759955 (E_RNA) where: Base-Base interactions energy: -162.287 where: short stacking energy: -79.415 Base-Backbone interact. energy: -0.548 local terms energy: -136.924545 where: bonds (distance) C4'-P energy: -34.873 bonds (distance) P-C4' energy: -38.947 flat angles C4'-P-C4' energy: -26.290 flat angles P-C4'-P energy: -22.709 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: 9, replica: 4 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -206.189763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.189763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.189763 (E_RNA) where: Base-Base interactions energy: -70.181 where: short stacking energy: -69.777 Base-Backbone interact. energy: -0.670 local terms energy: -135.338669 where: bonds (distance) C4'-P energy: -28.577 bonds (distance) P-C4' energy: -38.184 flat angles C4'-P-C4' energy: -35.737 flat angles P-C4'-P energy: -14.003 tors. eta vs tors. theta energy: -18.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -172.234568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.234568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.234568 (E_RNA) where: Base-Base interactions energy: -53.684 where: short stacking energy: -45.262 Base-Backbone interact. energy: -0.764 local terms energy: -117.786268 where: bonds (distance) C4'-P energy: -36.466 bonds (distance) P-C4' energy: -29.778 flat angles C4'-P-C4' energy: -30.927 flat angles P-C4'-P energy: -27.194 tors. eta vs tors. theta energy: 6.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -645.114876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.114876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.114876 (E_RNA) where: Base-Base interactions energy: -455.557 where: short stacking energy: -176.938 Base-Backbone interact. energy: -1.681 local terms energy: -187.877234 where: bonds (distance) C4'-P energy: -35.918 bonds (distance) P-C4' energy: -36.027 flat angles C4'-P-C4' energy: -41.880 flat angles P-C4'-P energy: -24.174 tors. eta vs tors. theta energy: -49.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -581.023993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.023993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.023993 (E_RNA) where: Base-Base interactions energy: -386.697 where: short stacking energy: -163.942 Base-Backbone interact. energy: -0.627 local terms energy: -193.699857 where: bonds (distance) C4'-P energy: -31.919 bonds (distance) P-C4' energy: -37.967 flat angles C4'-P-C4' energy: -45.169 flat angles P-C4'-P energy: -30.818 tors. eta vs tors. theta energy: -47.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -588.506626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.506626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.506626 (E_RNA) where: Base-Base interactions energy: -406.235 where: short stacking energy: -154.812 Base-Backbone interact. energy: -1.135 local terms energy: -181.136330 where: bonds (distance) C4'-P energy: -39.068 bonds (distance) P-C4' energy: -32.848 flat angles C4'-P-C4' energy: -42.495 flat angles P-C4'-P energy: -28.086 tors. eta vs tors. theta energy: -38.640 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: 10 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -597.230980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.230980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.230980 (E_RNA) where: Base-Base interactions energy: -392.018 where: short stacking energy: -183.642 Base-Backbone interact. energy: -0.137 local terms energy: -205.076648 where: bonds (distance) C4'-P energy: -41.598 bonds (distance) P-C4' energy: -35.840 flat angles C4'-P-C4' energy: -41.982 flat angles P-C4'-P energy: -30.452 tors. eta vs tors. theta energy: -55.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -551.023590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.023590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.023590 (E_RNA) where: Base-Base interactions energy: -378.871 where: short stacking energy: -160.229 Base-Backbone interact. energy: -0.188 local terms energy: -171.965318 where: bonds (distance) C4'-P energy: -28.450 bonds (distance) P-C4' energy: -36.662 flat angles C4'-P-C4' energy: -39.569 flat angles P-C4'-P energy: -21.813 tors. eta vs tors. theta energy: -45.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -434.439853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.439853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.439853 (E_RNA) where: Base-Base interactions energy: -276.388 where: short stacking energy: -119.258 Base-Backbone interact. energy: -0.368 local terms energy: -157.684132 where: bonds (distance) C4'-P energy: -34.589 bonds (distance) P-C4' energy: -33.441 flat angles C4'-P-C4' energy: -39.545 flat angles P-C4'-P energy: -18.912 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: 7, replica: 6 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -415.810434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.810434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.810434 (E_RNA) where: Base-Base interactions energy: -275.002 where: short stacking energy: -114.167 Base-Backbone interact. energy: -0.710 local terms energy: -140.098278 where: bonds (distance) C4'-P energy: -31.395 bonds (distance) P-C4' energy: -31.966 flat angles C4'-P-C4' energy: -30.852 flat angles P-C4'-P energy: -26.857 tors. eta vs tors. theta energy: -19.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -337.208778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.208778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.208778 (E_RNA) where: Base-Base interactions energy: -221.043 where: short stacking energy: -116.264 Base-Backbone interact. energy: 3.245 local terms energy: -119.410342 where: bonds (distance) C4'-P energy: -25.799 bonds (distance) P-C4' energy: -26.961 flat angles C4'-P-C4' energy: -31.833 flat angles P-C4'-P energy: -16.268 tors. eta vs tors. theta energy: -18.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -183.156112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.156112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.156112 (E_RNA) where: Base-Base interactions energy: -73.604 where: short stacking energy: -60.215 Base-Backbone interact. energy: -0.466 local terms energy: -109.086381 where: bonds (distance) C4'-P energy: -30.829 bonds (distance) P-C4' energy: -30.425 flat angles C4'-P-C4' energy: -27.084 flat angles P-C4'-P energy: -12.284 tors. eta vs tors. theta energy: -8.464 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: 10, replica: 1 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -176.765802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.765802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.765802 (E_RNA) where: Base-Base interactions energy: -66.254 where: short stacking energy: -51.412 Base-Backbone interact. energy: 0.950 local terms energy: -111.462008 where: bonds (distance) C4'-P energy: -36.992 bonds (distance) P-C4' energy: -27.649 flat angles C4'-P-C4' energy: -30.394 flat angles P-C4'-P energy: -17.858 tors. eta vs tors. theta energy: 1.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -652.628375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.628375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.628375 (E_RNA) where: Base-Base interactions energy: -463.652 where: short stacking energy: -196.229 Base-Backbone interact. energy: -1.033 local terms energy: -187.943199 where: bonds (distance) C4'-P energy: -31.647 bonds (distance) P-C4' energy: -37.297 flat angles C4'-P-C4' energy: -40.409 flat angles P-C4'-P energy: -25.110 tors. eta vs tors. theta energy: -53.480 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: 2, replica: 5 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -587.489690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.489690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.489690 (E_RNA) where: Base-Base interactions energy: -385.746 where: short stacking energy: -171.363 Base-Backbone interact. energy: -0.723 local terms energy: -201.019852 where: bonds (distance) C4'-P energy: -39.827 bonds (distance) P-C4' energy: -41.013 flat angles C4'-P-C4' energy: -41.917 flat angles P-C4'-P energy: -23.216 tors. eta vs tors. theta energy: -55.047 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: 312 Temperature: 1.000000 Total energy: -606.683013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.683013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.683013 (E_RNA) where: Base-Base interactions energy: -415.776 where: short stacking energy: -173.302 Base-Backbone interact. energy: -0.763 local terms energy: -190.144177 where: bonds (distance) C4'-P energy: -29.563 bonds (distance) P-C4' energy: -35.134 flat angles C4'-P-C4' energy: -42.866 flat angles P-C4'-P energy: -31.307 tors. eta vs tors. theta energy: -51.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -562.255106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.255106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.255106 (E_RNA) where: Base-Base interactions energy: -389.072 where: short stacking energy: -149.740 Base-Backbone interact. energy: -2.308 local terms energy: -170.875697 where: bonds (distance) C4'-P energy: -31.638 bonds (distance) P-C4' energy: -28.653 flat angles C4'-P-C4' energy: -34.769 flat angles P-C4'-P energy: -34.431 tors. eta vs tors. theta energy: -41.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -545.184326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.184326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.184326 (E_RNA) where: Base-Base interactions energy: -374.979 where: short stacking energy: -156.159 Base-Backbone interact. energy: -1.284 local terms energy: -168.921604 where: bonds (distance) C4'-P energy: -35.311 bonds (distance) P-C4' energy: -34.929 flat angles C4'-P-C4' energy: -31.027 flat angles P-C4'-P energy: -21.949 tors. eta vs tors. theta energy: -45.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -415.137084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.137084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.137084 (E_RNA) where: Base-Base interactions energy: -256.531 where: short stacking energy: -114.430 Base-Backbone interact. energy: 0.120 local terms energy: -158.725720 where: bonds (distance) C4'-P energy: -34.641 bonds (distance) P-C4' energy: -41.635 flat angles C4'-P-C4' energy: -34.466 flat angles P-C4'-P energy: -19.815 tors. eta vs tors. theta energy: -28.169 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: 7, replica: 8 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -371.775530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.775530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.775530 (E_RNA) where: Base-Base interactions energy: -233.845 where: short stacking energy: -111.361 Base-Backbone interact. energy: -0.662 local terms energy: -137.268957 where: bonds (distance) C4'-P energy: -29.248 bonds (distance) P-C4' energy: -39.293 flat angles C4'-P-C4' energy: -33.502 flat angles P-C4'-P energy: -15.093 tors. eta vs tors. theta energy: -20.133 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: 6 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -382.183626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.183626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.183626 (E_RNA) where: Base-Base interactions energy: -240.780 where: short stacking energy: -105.341 Base-Backbone interact. energy: -0.527 local terms energy: -140.876544 where: bonds (distance) C4'-P energy: -32.390 bonds (distance) P-C4' energy: -30.788 flat angles C4'-P-C4' energy: -32.475 flat angles P-C4'-P energy: -23.635 tors. eta vs tors. theta energy: -21.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -191.306526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.306526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.306526 (E_RNA) where: Base-Base interactions energy: -82.732 where: short stacking energy: -54.740 Base-Backbone interact. energy: 1.244 local terms energy: -109.818296 where: bonds (distance) C4'-P energy: -27.855 bonds (distance) P-C4' energy: -33.807 flat angles C4'-P-C4' energy: -30.619 flat angles P-C4'-P energy: -15.295 tors. eta vs tors. theta energy: -2.244 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: 4 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -183.483530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.483530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.483530 (E_RNA) where: Base-Base interactions energy: -61.566 where: short stacking energy: -44.648 Base-Backbone interact. energy: 0.791 local terms energy: -122.708802 where: bonds (distance) C4'-P energy: -39.309 bonds (distance) P-C4' energy: -37.446 flat angles C4'-P-C4' energy: -31.242 flat angles P-C4'-P energy: -13.116 tors. eta vs tors. theta energy: -1.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -643.619997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.619997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.619997 (E_RNA) where: Base-Base interactions energy: -447.962 where: short stacking energy: -179.206 Base-Backbone interact. energy: -2.102 local terms energy: -193.556516 where: bonds (distance) C4'-P energy: -40.128 bonds (distance) P-C4' energy: -36.895 flat angles C4'-P-C4' energy: -42.011 flat angles P-C4'-P energy: -26.417 tors. eta vs tors. theta energy: -48.105 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: 10 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -616.690726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.690726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.690726 (E_RNA) where: Base-Base interactions energy: -421.858 where: short stacking energy: -187.713 Base-Backbone interact. energy: -0.606 local terms energy: -194.227070 where: bonds (distance) C4'-P energy: -35.058 bonds (distance) P-C4' energy: -35.259 flat angles C4'-P-C4' energy: -38.707 flat angles P-C4'-P energy: -30.503 tors. eta vs tors. theta energy: -54.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -586.858883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.858883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.858883 (E_RNA) where: Base-Base interactions energy: -391.602 where: short stacking energy: -170.295 Base-Backbone interact. energy: -1.044 local terms energy: -194.212624 where: bonds (distance) C4'-P energy: -36.661 bonds (distance) P-C4' energy: -36.222 flat angles C4'-P-C4' energy: -40.526 flat angles P-C4'-P energy: -30.999 tors. eta vs tors. theta energy: -49.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -559.897282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.897282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.897282 (E_RNA) where: Base-Base interactions energy: -384.952 where: short stacking energy: -142.865 Base-Backbone interact. energy: -1.907 local terms energy: -173.039062 where: bonds (distance) C4'-P energy: -37.592 bonds (distance) P-C4' energy: -36.683 flat angles C4'-P-C4' energy: -35.227 flat angles P-C4'-P energy: -25.176 tors. eta vs tors. theta energy: -38.361 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: 7 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -542.987367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.987367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.987367 (E_RNA) where: Base-Base interactions energy: -373.333 where: short stacking energy: -169.316 Base-Backbone interact. energy: -0.417 local terms energy: -169.237361 where: bonds (distance) C4'-P energy: -33.905 bonds (distance) P-C4' energy: -29.645 flat angles C4'-P-C4' energy: -32.837 flat angles P-C4'-P energy: -24.304 tors. eta vs tors. theta energy: -48.547 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: 8 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -405.178181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.178181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.178181 (E_RNA) where: Base-Base interactions energy: -240.176 where: short stacking energy: -112.684 Base-Backbone interact. energy: -0.615 local terms energy: -164.387747 where: bonds (distance) C4'-P energy: -35.488 bonds (distance) P-C4' energy: -27.895 flat angles C4'-P-C4' energy: -41.247 flat angles P-C4'-P energy: -26.967 tors. eta vs tors. theta energy: -32.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -394.912500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.912500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.912500 (E_RNA) where: Base-Base interactions energy: -249.946 where: short stacking energy: -122.861 Base-Backbone interact. energy: 0.229 local terms energy: -145.195154 where: bonds (distance) C4'-P energy: -37.050 bonds (distance) P-C4' energy: -34.279 flat angles C4'-P-C4' energy: -29.097 flat angles P-C4'-P energy: -20.377 tors. eta vs tors. theta energy: -24.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -402.179598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.179598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.179598 (E_RNA) where: Base-Base interactions energy: -260.316 where: short stacking energy: -110.543 Base-Backbone interact. energy: -1.171 local terms energy: -140.693092 where: bonds (distance) C4'-P energy: -30.555 bonds (distance) P-C4' energy: -35.941 flat angles C4'-P-C4' energy: -31.204 flat angles P-C4'-P energy: -20.838 tors. eta vs tors. theta energy: -22.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -193.475299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.475299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.475299 (E_RNA) where: Base-Base interactions energy: -72.336 where: short stacking energy: -46.853 Base-Backbone interact. energy: -1.223 local terms energy: -119.915655 where: bonds (distance) C4'-P energy: -41.686 bonds (distance) P-C4' energy: -29.949 flat angles C4'-P-C4' energy: -33.967 flat angles P-C4'-P energy: -12.933 tors. eta vs tors. theta energy: -1.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -180.035251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.035251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.035251 (E_RNA) where: Base-Base interactions energy: -74.460 where: short stacking energy: -64.543 Base-Backbone interact. energy: -1.181 local terms energy: -104.394705 where: bonds (distance) C4'-P energy: -27.071 bonds (distance) P-C4' energy: -38.383 flat angles C4'-P-C4' energy: -17.163 flat angles P-C4'-P energy: -19.187 tors. eta vs tors. theta energy: -2.591 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: 3 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -639.680261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.680261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.680261 (E_RNA) where: Base-Base interactions energy: -459.505 where: short stacking energy: -188.926 Base-Backbone interact. energy: -1.535 local terms energy: -178.640500 where: bonds (distance) C4'-P energy: -29.580 bonds (distance) P-C4' energy: -32.561 flat angles C4'-P-C4' energy: -42.821 flat angles P-C4'-P energy: -25.729 tors. eta vs tors. theta energy: -47.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -607.449195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.449195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.449195 (E_RNA) where: Base-Base interactions energy: -414.841 where: short stacking energy: -178.226 Base-Backbone interact. energy: -0.207 local terms energy: -192.400877 where: bonds (distance) C4'-P energy: -37.817 bonds (distance) P-C4' energy: -38.703 flat angles C4'-P-C4' energy: -42.779 flat angles P-C4'-P energy: -24.920 tors. eta vs tors. theta energy: -48.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -581.104429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.104429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.104429 (E_RNA) where: Base-Base interactions energy: -414.420 where: short stacking energy: -157.673 Base-Backbone interact. energy: -2.375 local terms energy: -164.309603 where: bonds (distance) C4'-P energy: -37.712 bonds (distance) P-C4' energy: -31.435 flat angles C4'-P-C4' energy: -34.449 flat angles P-C4'-P energy: -21.496 tors. eta vs tors. theta energy: -39.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -559.485877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.485877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.485877 (E_RNA) where: Base-Base interactions energy: -379.638 where: short stacking energy: -159.660 Base-Backbone interact. energy: -0.528 local terms energy: -179.319887 where: bonds (distance) C4'-P energy: -37.066 bonds (distance) P-C4' energy: -36.393 flat angles C4'-P-C4' energy: -37.214 flat angles P-C4'-P energy: -24.249 tors. eta vs tors. theta energy: -44.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -552.197143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.197143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.197143 (E_RNA) where: Base-Base interactions energy: -375.008 where: short stacking energy: -161.344 Base-Backbone interact. energy: 0.580 local terms energy: -177.769321 where: bonds (distance) C4'-P energy: -22.823 bonds (distance) P-C4' energy: -34.967 flat angles C4'-P-C4' energy: -40.271 flat angles P-C4'-P energy: -28.554 tors. eta vs tors. theta energy: -51.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -392.635043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.635043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.635043 (E_RNA) where: Base-Base interactions energy: -236.941 where: short stacking energy: -102.779 Base-Backbone interact. energy: 0.079 local terms energy: -155.773272 where: bonds (distance) C4'-P energy: -32.996 bonds (distance) P-C4' energy: -39.603 flat angles C4'-P-C4' energy: -33.406 flat angles P-C4'-P energy: -24.251 tors. eta vs tors. theta energy: -25.517 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: 6 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -413.317351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.317351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.317351 (E_RNA) where: Base-Base interactions energy: -272.612 where: short stacking energy: -106.713 Base-Backbone interact. energy: 0.334 local terms energy: -141.039338 where: bonds (distance) C4'-P energy: -30.877 bonds (distance) P-C4' energy: -30.967 flat angles C4'-P-C4' energy: -31.217 flat angles P-C4'-P energy: -25.054 tors. eta vs tors. theta energy: -22.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -399.543219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.543219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.543219 (E_RNA) where: Base-Base interactions energy: -254.581 where: short stacking energy: -115.947 Base-Backbone interact. energy: -1.573 local terms energy: -143.389752 where: bonds (distance) C4'-P energy: -31.879 bonds (distance) P-C4' energy: -28.033 flat angles C4'-P-C4' energy: -36.938 flat angles P-C4'-P energy: -20.803 tors. eta vs tors. theta energy: -25.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -174.159368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.159368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.159368 (E_RNA) where: Base-Base interactions energy: -79.088 where: short stacking energy: -70.005 Base-Backbone interact. energy: -0.234 local terms energy: -94.837176 where: bonds (distance) C4'-P energy: -28.898 bonds (distance) P-C4' energy: -32.268 flat angles C4'-P-C4' energy: -21.181 flat angles P-C4'-P energy: -7.824 tors. eta vs tors. theta energy: -4.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -191.081757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.081757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.081757 (E_RNA) where: Base-Base interactions energy: -83.319 where: short stacking energy: -73.868 Base-Backbone interact. energy: -0.339 local terms energy: -107.424169 where: bonds (distance) C4'-P energy: -26.307 bonds (distance) P-C4' energy: -20.574 flat angles C4'-P-C4' energy: -34.661 flat angles P-C4'-P energy: -23.373 tors. eta vs tors. theta energy: -2.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -639.819941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.819941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.819941 (E_RNA) where: Base-Base interactions energy: -444.573 where: short stacking energy: -184.870 Base-Backbone interact. energy: -0.575 local terms energy: -194.671730 where: bonds (distance) C4'-P energy: -37.747 bonds (distance) P-C4' energy: -32.973 flat angles C4'-P-C4' energy: -44.306 flat angles P-C4'-P energy: -28.958 tors. eta vs tors. theta energy: -50.688 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: 315 Temperature: 0.950000 Total energy: -612.284928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.284928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.284928 (E_RNA) where: Base-Base interactions energy: -423.871 where: short stacking energy: -151.857 Base-Backbone interact. energy: -0.459 local terms energy: -187.954679 where: bonds (distance) C4'-P energy: -35.406 bonds (distance) P-C4' energy: -36.034 flat angles C4'-P-C4' energy: -41.030 flat angles P-C4'-P energy: -31.558 tors. eta vs tors. theta energy: -43.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -581.151246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.151246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.151246 (E_RNA) where: Base-Base interactions energy: -400.401 where: short stacking energy: -166.208 Base-Backbone interact. energy: -1.748 local terms energy: -179.002228 where: bonds (distance) C4'-P energy: -38.206 bonds (distance) P-C4' energy: -35.598 flat angles C4'-P-C4' energy: -34.802 flat angles P-C4'-P energy: -23.162 tors. eta vs tors. theta energy: -47.235 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: 7 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -559.717393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.717393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.717393 (E_RNA) where: Base-Base interactions energy: -380.317 where: short stacking energy: -175.194 Base-Backbone interact. energy: 0.756 local terms energy: -180.156359 where: bonds (distance) C4'-P energy: -36.018 bonds (distance) P-C4' energy: -33.152 flat angles C4'-P-C4' energy: -40.859 flat angles P-C4'-P energy: -26.751 tors. eta vs tors. theta energy: -43.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -544.752057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.752057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.752057 (E_RNA) where: Base-Base interactions energy: -355.981 where: short stacking energy: -150.187 Base-Backbone interact. energy: -1.089 local terms energy: -187.681881 where: bonds (distance) C4'-P energy: -36.127 bonds (distance) P-C4' energy: -40.988 flat angles C4'-P-C4' energy: -36.664 flat angles P-C4'-P energy: -32.745 tors. eta vs tors. theta energy: -41.157 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: 6 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -439.954831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.954831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.954831 (E_RNA) where: Base-Base interactions energy: -292.846 where: short stacking energy: -120.100 Base-Backbone interact. energy: 0.433 local terms energy: -147.542344 where: bonds (distance) C4'-P energy: -34.060 bonds (distance) P-C4' energy: -36.861 flat angles C4'-P-C4' energy: -30.761 flat angles P-C4'-P energy: -22.612 tors. eta vs tors. theta energy: -23.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -409.599737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.599737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.599737 (E_RNA) where: Base-Base interactions energy: -260.305 where: short stacking energy: -123.676 Base-Backbone interact. energy: -0.800 local terms energy: -148.494826 where: bonds (distance) C4'-P energy: -29.909 bonds (distance) P-C4' energy: -29.377 flat angles C4'-P-C4' energy: -35.588 flat angles P-C4'-P energy: -25.740 tors. eta vs tors. theta energy: -27.881 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: 9 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -404.012955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.012955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.012955 (E_RNA) where: Base-Base interactions energy: -254.419 where: short stacking energy: -117.616 Base-Backbone interact. energy: 0.016 local terms energy: -149.609980 where: bonds (distance) C4'-P energy: -38.979 bonds (distance) P-C4' energy: -31.172 flat angles C4'-P-C4' energy: -34.881 flat angles P-C4'-P energy: -16.052 tors. eta vs tors. theta energy: -28.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -181.524819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.524819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.524819 (E_RNA) where: Base-Base interactions energy: -54.976 where: short stacking energy: -46.669 Base-Backbone interact. energy: -0.763 local terms energy: -125.785763 where: bonds (distance) C4'-P energy: -31.218 bonds (distance) P-C4' energy: -38.715 flat angles C4'-P-C4' energy: -32.195 flat angles P-C4'-P energy: -14.369 tors. eta vs tors. theta energy: -9.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -168.930850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.930850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.930850 (E_RNA) where: Base-Base interactions energy: -64.105 where: short stacking energy: -59.482 Base-Backbone interact. energy: -1.135 local terms energy: -103.690643 where: bonds (distance) C4'-P energy: -34.321 bonds (distance) P-C4' energy: -29.169 flat angles C4'-P-C4' energy: -22.421 flat angles P-C4'-P energy: -12.187 tors. eta vs tors. theta energy: -5.591 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: 3 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -651.170151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.170151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.170151 (E_RNA) where: Base-Base interactions energy: -457.493 where: short stacking energy: -184.948 Base-Backbone interact. energy: -0.548 local terms energy: -193.128767 where: bonds (distance) C4'-P energy: -36.281 bonds (distance) P-C4' energy: -39.749 flat angles C4'-P-C4' energy: -37.801 flat angles P-C4'-P energy: -27.580 tors. eta vs tors. theta energy: -51.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -612.766116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.766116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.766116 (E_RNA) where: Base-Base interactions energy: -417.929 where: short stacking energy: -156.423 Base-Backbone interact. energy: -1.932 local terms energy: -192.904580 where: bonds (distance) C4'-P energy: -36.505 bonds (distance) P-C4' energy: -42.223 flat angles C4'-P-C4' energy: -36.576 flat angles P-C4'-P energy: -29.774 tors. eta vs tors. theta energy: -47.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -589.820594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.820594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.820594 (E_RNA) where: Base-Base interactions energy: -402.027 where: short stacking energy: -176.259 Base-Backbone interact. energy: 1.187 local terms energy: -188.980766 where: bonds (distance) C4'-P energy: -36.249 bonds (distance) P-C4' energy: -40.605 flat angles C4'-P-C4' energy: -41.558 flat angles P-C4'-P energy: -19.660 tors. eta vs tors. theta energy: -50.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -576.764990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.764990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.764990 (E_RNA) where: Base-Base interactions energy: -387.445 where: short stacking energy: -175.182 Base-Backbone interact. energy: -0.286 local terms energy: -189.033880 where: bonds (distance) C4'-P energy: -33.857 bonds (distance) P-C4' energy: -32.785 flat angles C4'-P-C4' energy: -38.887 flat angles P-C4'-P energy: -33.562 tors. eta vs tors. theta energy: -49.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -541.204174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.204174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.204174 (E_RNA) where: Base-Base interactions energy: -367.014 where: short stacking energy: -135.646 Base-Backbone interact. energy: -0.140 local terms energy: -174.050053 where: bonds (distance) C4'-P energy: -41.571 bonds (distance) P-C4' energy: -32.438 flat angles C4'-P-C4' energy: -39.652 flat angles P-C4'-P energy: -22.842 tors. eta vs tors. theta energy: -37.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -447.794787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.794787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.794787 (E_RNA) where: Base-Base interactions energy: -289.290 where: short stacking energy: -124.379 Base-Backbone interact. energy: -1.051 local terms energy: -157.453868 where: bonds (distance) C4'-P energy: -31.532 bonds (distance) P-C4' energy: -39.589 flat angles C4'-P-C4' energy: -34.671 flat angles P-C4'-P energy: -22.182 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: 7, replica: 8 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -396.462536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.462536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.462536 (E_RNA) where: Base-Base interactions energy: -244.327 where: short stacking energy: -105.399 Base-Backbone interact. energy: 0.886 local terms energy: -153.020878 where: bonds (distance) C4'-P energy: -33.755 bonds (distance) P-C4' energy: -41.999 flat angles C4'-P-C4' energy: -36.490 flat angles P-C4'-P energy: -19.513 tors. eta vs tors. theta energy: -21.263 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: 9 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -338.722516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.722516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.722516 (E_RNA) where: Base-Base interactions energy: -209.509 where: short stacking energy: -94.295 Base-Backbone interact. energy: -0.243 local terms energy: -128.970431 where: bonds (distance) C4'-P energy: -32.079 bonds (distance) P-C4' energy: -27.185 flat angles C4'-P-C4' energy: -41.234 flat angles P-C4'-P energy: -17.953 tors. eta vs tors. theta energy: -10.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -198.796999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.796999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.796999 (E_RNA) where: Base-Base interactions energy: -93.912 where: short stacking energy: -63.269 Base-Backbone interact. energy: -0.424 local terms energy: -104.461322 where: bonds (distance) C4'-P energy: -31.369 bonds (distance) P-C4' energy: -29.209 flat angles C4'-P-C4' energy: -24.651 flat angles P-C4'-P energy: -12.548 tors. eta vs tors. theta energy: -6.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -164.640347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.640347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.640347 (E_RNA) where: Base-Base interactions energy: -52.104 where: short stacking energy: -44.197 Base-Backbone interact. energy: 0.937 local terms energy: -113.473535 where: bonds (distance) C4'-P energy: -35.629 bonds (distance) P-C4' energy: -35.785 flat angles C4'-P-C4' energy: -26.459 flat angles P-C4'-P energy: -16.819 tors. eta vs tors. theta energy: 1.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -663.522468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.522468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.522468 (E_RNA) where: Base-Base interactions energy: -469.300 where: short stacking energy: -183.780 Base-Backbone interact. energy: -0.799 local terms energy: -193.422998 where: bonds (distance) C4'-P energy: -38.276 bonds (distance) P-C4' energy: -35.238 flat angles C4'-P-C4' energy: -41.241 flat angles P-C4'-P energy: -31.962 tors. eta vs tors. theta energy: -46.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -616.073325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.073325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.073325 (E_RNA) where: Base-Base interactions energy: -415.742 where: short stacking energy: -177.797 Base-Backbone interact. energy: -0.022 local terms energy: -200.308949 where: bonds (distance) C4'-P energy: -34.968 bonds (distance) P-C4' energy: -37.513 flat angles C4'-P-C4' energy: -43.532 flat angles P-C4'-P energy: -33.513 tors. eta vs tors. theta energy: -50.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -594.038054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.038054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.038054 (E_RNA) where: Base-Base interactions energy: -417.016 where: short stacking energy: -161.764 Base-Backbone interact. energy: -1.956 local terms energy: -175.066333 where: bonds (distance) C4'-P energy: -41.192 bonds (distance) P-C4' energy: -35.919 flat angles C4'-P-C4' energy: -36.314 flat angles P-C4'-P energy: -21.310 tors. eta vs tors. theta energy: -40.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -573.894704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.894704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.894704 (E_RNA) where: Base-Base interactions energy: -388.701 where: short stacking energy: -163.805 Base-Backbone interact. energy: 5.445 local terms energy: -190.638607 where: bonds (distance) C4'-P energy: -32.334 bonds (distance) P-C4' energy: -35.573 flat angles C4'-P-C4' energy: -37.267 flat angles P-C4'-P energy: -31.978 tors. eta vs tors. theta energy: -53.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -560.100178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.100178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.100178 (E_RNA) where: Base-Base interactions energy: -385.375 where: short stacking energy: -157.996 Base-Backbone interact. energy: 0.568 local terms energy: -175.293282 where: bonds (distance) C4'-P energy: -34.970 bonds (distance) P-C4' energy: -36.071 flat angles C4'-P-C4' energy: -34.325 flat angles P-C4'-P energy: -26.310 tors. eta vs tors. theta energy: -43.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -480.117621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.117621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.117621 (E_RNA) where: Base-Base interactions energy: -325.927 where: short stacking energy: -146.425 Base-Backbone interact. energy: -0.421 local terms energy: -153.770482 where: bonds (distance) C4'-P energy: -33.709 bonds (distance) P-C4' energy: -30.569 flat angles C4'-P-C4' energy: -29.296 flat angles P-C4'-P energy: -18.270 tors. eta vs tors. theta energy: -41.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -386.419750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.419750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.419750 (E_RNA) where: Base-Base interactions energy: -232.318 where: short stacking energy: -111.467 Base-Backbone interact. energy: -0.683 local terms energy: -153.418924 where: bonds (distance) C4'-P energy: -36.780 bonds (distance) P-C4' energy: -31.296 flat angles C4'-P-C4' energy: -30.988 flat angles P-C4'-P energy: -23.927 tors. eta vs tors. theta energy: -30.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -305.533197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.533197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.533197 (E_RNA) where: Base-Base interactions energy: -178.184 where: short stacking energy: -91.337 Base-Backbone interact. energy: -0.413 local terms energy: -126.936459 where: bonds (distance) C4'-P energy: -25.001 bonds (distance) P-C4' energy: -36.590 flat angles C4'-P-C4' energy: -29.662 flat angles P-C4'-P energy: -17.401 tors. eta vs tors. theta energy: -18.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -177.244217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.244217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.244217 (E_RNA) where: Base-Base interactions energy: -61.531 where: short stacking energy: -51.511 Base-Backbone interact. energy: -0.409 local terms energy: -115.304209 where: bonds (distance) C4'-P energy: -35.218 bonds (distance) P-C4' energy: -41.486 flat angles C4'-P-C4' energy: -27.728 flat angles P-C4'-P energy: -16.754 tors. eta vs tors. theta energy: 5.881 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: 10, replica: 4 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -197.754522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.754522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.754522 (E_RNA) where: Base-Base interactions energy: -71.796 where: short stacking energy: -71.037 Base-Backbone interact. energy: 1.373 local terms energy: -127.332087 where: bonds (distance) C4'-P energy: -38.386 bonds (distance) P-C4' energy: -36.903 flat angles C4'-P-C4' energy: -31.972 flat angles P-C4'-P energy: -9.826 tors. eta vs tors. theta energy: -10.244 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: 1, replica: 3 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -658.466598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.466598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.466598 (E_RNA) where: Base-Base interactions energy: -460.440 where: short stacking energy: -182.670 Base-Backbone interact. energy: -1.471 local terms energy: -196.555250 where: bonds (distance) C4'-P energy: -35.807 bonds (distance) P-C4' energy: -41.894 flat angles C4'-P-C4' energy: -41.161 flat angles P-C4'-P energy: -24.463 tors. eta vs tors. theta energy: -53.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -607.922800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.922800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.922800 (E_RNA) where: Base-Base interactions energy: -413.006 where: short stacking energy: -171.892 Base-Backbone interact. energy: -0.803 local terms energy: -194.114148 where: bonds (distance) C4'-P energy: -33.498 bonds (distance) P-C4' energy: -38.953 flat angles C4'-P-C4' energy: -40.031 flat angles P-C4'-P energy: -31.028 tors. eta vs tors. theta energy: -50.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -603.890118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.890118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.890118 (E_RNA) where: Base-Base interactions energy: -402.379 where: short stacking energy: -174.262 Base-Backbone interact. energy: -0.324 local terms energy: -201.186728 where: bonds (distance) C4'-P energy: -43.675 bonds (distance) P-C4' energy: -39.620 flat angles C4'-P-C4' energy: -35.205 flat angles P-C4'-P energy: -27.416 tors. eta vs tors. theta energy: -55.271 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: 4, replica: 2 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -568.176711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.176711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.176711 (E_RNA) where: Base-Base interactions energy: -395.261 where: short stacking energy: -151.723 Base-Backbone interact. energy: -1.056 local terms energy: -171.859067 where: bonds (distance) C4'-P energy: -37.778 bonds (distance) P-C4' energy: -36.379 flat angles C4'-P-C4' energy: -33.998 flat angles P-C4'-P energy: -22.737 tors. eta vs tors. theta energy: -40.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -544.074796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.074796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.074796 (E_RNA) where: Base-Base interactions energy: -363.967 where: short stacking energy: -170.687 Base-Backbone interact. energy: -1.670 local terms energy: -178.438628 where: bonds (distance) C4'-P energy: -41.401 bonds (distance) P-C4' energy: -30.935 flat angles C4'-P-C4' energy: -34.348 flat angles P-C4'-P energy: -22.588 tors. eta vs tors. theta energy: -49.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -471.508633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.508633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.508633 (E_RNA) where: Base-Base interactions energy: -313.983 where: short stacking energy: -139.162 Base-Backbone interact. energy: -0.330 local terms energy: -157.195967 where: bonds (distance) C4'-P energy: -31.648 bonds (distance) P-C4' energy: -40.228 flat angles C4'-P-C4' energy: -37.325 flat angles P-C4'-P energy: -20.560 tors. eta vs tors. theta energy: -27.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -380.602167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.602167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.602167 (E_RNA) where: Base-Base interactions energy: -239.373 where: short stacking energy: -113.462 Base-Backbone interact. energy: -0.267 local terms energy: -140.962466 where: bonds (distance) C4'-P energy: -36.795 bonds (distance) P-C4' energy: -33.407 flat angles C4'-P-C4' energy: -32.918 flat angles P-C4'-P energy: -15.605 tors. eta vs tors. theta energy: -22.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -276.961680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.961680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.961680 (E_RNA) where: Base-Base interactions energy: -153.778 where: short stacking energy: -77.434 Base-Backbone interact. energy: -0.944 local terms energy: -122.239609 where: bonds (distance) C4'-P energy: -33.798 bonds (distance) P-C4' energy: -34.685 flat angles C4'-P-C4' energy: -23.422 flat angles P-C4'-P energy: -18.991 tors. eta vs tors. theta energy: -11.344 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: 4 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -197.123872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.123872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.123872 (E_RNA) where: Base-Base interactions energy: -82.864 where: short stacking energy: -65.838 Base-Backbone interact. energy: -0.308 local terms energy: -113.952228 where: bonds (distance) C4'-P energy: -22.315 bonds (distance) P-C4' energy: -31.243 flat angles C4'-P-C4' energy: -29.783 flat angles P-C4'-P energy: -16.309 tors. eta vs tors. theta energy: -14.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -170.228294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.228294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.228294 (E_RNA) where: Base-Base interactions energy: -55.314 where: short stacking energy: -53.502 Base-Backbone interact. energy: -1.255 local terms energy: -113.659245 where: bonds (distance) C4'-P energy: -29.769 bonds (distance) P-C4' energy: -31.398 flat angles C4'-P-C4' energy: -27.408 flat angles P-C4'-P energy: -20.982 tors. eta vs tors. theta energy: -4.102 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: 1, replica: 3 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -648.884594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.884594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.884594 (E_RNA) where: Base-Base interactions energy: -450.075 where: short stacking energy: -183.351 Base-Backbone interact. energy: -2.219 local terms energy: -196.590531 where: bonds (distance) C4'-P energy: -39.021 bonds (distance) P-C4' energy: -38.093 flat angles C4'-P-C4' energy: -40.770 flat angles P-C4'-P energy: -26.910 tors. eta vs tors. theta energy: -51.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -617.957535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.957535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.957535 (E_RNA) where: Base-Base interactions energy: -430.868 where: short stacking energy: -185.152 Base-Backbone interact. energy: -0.626 local terms energy: -186.463864 where: bonds (distance) C4'-P energy: -36.735 bonds (distance) P-C4' energy: -32.453 flat angles C4'-P-C4' energy: -39.669 flat angles P-C4'-P energy: -26.413 tors. eta vs tors. theta energy: -51.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -596.138435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.138435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.138435 (E_RNA) where: Base-Base interactions energy: -393.847 where: short stacking energy: -170.689 Base-Backbone interact. energy: -0.113 local terms energy: -202.178288 where: bonds (distance) C4'-P energy: -36.393 bonds (distance) P-C4' energy: -40.348 flat angles C4'-P-C4' energy: -43.674 flat angles P-C4'-P energy: -27.223 tors. eta vs tors. theta energy: -54.542 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: 319 Temperature: 1.050000 Total energy: -548.423479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.423479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.423479 (E_RNA) where: Base-Base interactions energy: -399.246 where: short stacking energy: -166.550 Base-Backbone interact. energy: 0.516 local terms energy: -149.694296 where: bonds (distance) C4'-P energy: -26.099 bonds (distance) P-C4' energy: -26.932 flat angles C4'-P-C4' energy: -35.385 flat angles P-C4'-P energy: -23.189 tors. eta vs tors. theta energy: -38.090 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: 5 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -523.124032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.124032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.124032 (E_RNA) where: Base-Base interactions energy: -333.870 where: short stacking energy: -149.324 Base-Backbone interact. energy: -0.498 local terms energy: -188.756255 where: bonds (distance) C4'-P energy: -32.486 bonds (distance) P-C4' energy: -42.374 flat angles C4'-P-C4' energy: -38.873 flat angles P-C4'-P energy: -31.511 tors. eta vs tors. theta energy: -43.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -473.387593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.387593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.387593 (E_RNA) where: Base-Base interactions energy: -306.759 where: short stacking energy: -133.330 Base-Backbone interact. energy: -2.889 local terms energy: -163.739650 where: bonds (distance) C4'-P energy: -32.121 bonds (distance) P-C4' energy: -34.417 flat angles C4'-P-C4' energy: -37.065 flat angles P-C4'-P energy: -28.436 tors. eta vs tors. theta energy: -31.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -363.698433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.698433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.698433 (E_RNA) where: Base-Base interactions energy: -222.385 where: short stacking energy: -89.252 Base-Backbone interact. energy: -0.927 local terms energy: -140.386261 where: bonds (distance) C4'-P energy: -35.104 bonds (distance) P-C4' energy: -38.916 flat angles C4'-P-C4' energy: -32.940 flat angles P-C4'-P energy: -18.577 tors. eta vs tors. theta energy: -14.848 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: 9 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -309.550234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.550234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.550234 (E_RNA) where: Base-Base interactions energy: -189.131 where: short stacking energy: -100.162 Base-Backbone interact. energy: -0.549 local terms energy: -119.870001 where: bonds (distance) C4'-P energy: -27.994 bonds (distance) P-C4' energy: -32.313 flat angles C4'-P-C4' energy: -30.545 flat angles P-C4'-P energy: -22.418 tors. eta vs tors. theta energy: -6.600 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: 9, replica: 4 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -189.935912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.935912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.935912 (E_RNA) where: Base-Base interactions energy: -69.833 where: short stacking energy: -65.774 Base-Backbone interact. energy: -0.373 local terms energy: -119.729327 where: bonds (distance) C4'-P energy: -32.717 bonds (distance) P-C4' energy: -32.977 flat angles C4'-P-C4' energy: -29.855 flat angles P-C4'-P energy: -23.311 tors. eta vs tors. theta energy: -0.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -157.997214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.997214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.997214 (E_RNA) where: Base-Base interactions energy: -52.729 where: short stacking energy: -36.617 Base-Backbone interact. energy: 2.388 local terms energy: -107.656650 where: bonds (distance) C4'-P energy: -40.950 bonds (distance) P-C4' energy: -37.395 flat angles C4'-P-C4' energy: -23.902 flat angles P-C4'-P energy: -12.349 tors. eta vs tors. theta energy: 6.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -632.618911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.618911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.618911 (E_RNA) where: Base-Base interactions energy: -451.310 where: short stacking energy: -169.689 Base-Backbone interact. energy: -1.078 local terms energy: -180.230593 where: bonds (distance) C4'-P energy: -33.455 bonds (distance) P-C4' energy: -34.729 flat angles C4'-P-C4' energy: -41.035 flat angles P-C4'-P energy: -24.470 tors. eta vs tors. theta energy: -46.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -617.037538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.037538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.037538 (E_RNA) where: Base-Base interactions energy: -415.798 where: short stacking energy: -169.903 Base-Backbone interact. energy: -0.768 local terms energy: -200.471565 where: bonds (distance) C4'-P energy: -34.872 bonds (distance) P-C4' energy: -41.291 flat angles C4'-P-C4' energy: -42.986 flat angles P-C4'-P energy: -25.160 tors. eta vs tors. theta energy: -56.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -621.159521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.159521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.159521 (E_RNA) where: Base-Base interactions energy: -426.558 where: short stacking energy: -179.533 Base-Backbone interact. energy: -0.841 local terms energy: -193.760533 where: bonds (distance) C4'-P energy: -34.642 bonds (distance) P-C4' energy: -33.269 flat angles C4'-P-C4' energy: -43.401 flat angles P-C4'-P energy: -29.305 tors. eta vs tors. theta energy: -53.143 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: 4, replica: 2 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -543.755397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.755397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.755397 (E_RNA) where: Base-Base interactions energy: -369.002 where: short stacking energy: -144.943 Base-Backbone interact. energy: -0.958 local terms energy: -173.795227 where: bonds (distance) C4'-P energy: -30.688 bonds (distance) P-C4' energy: -38.623 flat angles C4'-P-C4' energy: -35.694 flat angles P-C4'-P energy: -31.960 tors. eta vs tors. theta energy: -36.830 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: 5 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -553.063253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.063253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.063253 (E_RNA) where: Base-Base interactions energy: -373.235 where: short stacking energy: -165.473 Base-Backbone interact. energy: 0.115 local terms energy: -179.942624 where: bonds (distance) C4'-P energy: -26.194 bonds (distance) P-C4' energy: -32.883 flat angles C4'-P-C4' energy: -42.405 flat angles P-C4'-P energy: -30.187 tors. eta vs tors. theta energy: -48.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -467.611683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.611683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.611683 (E_RNA) where: Base-Base interactions energy: -305.468 where: short stacking energy: -150.816 Base-Backbone interact. energy: -0.450 local terms energy: -161.693435 where: bonds (distance) C4'-P energy: -29.635 bonds (distance) P-C4' energy: -30.764 flat angles C4'-P-C4' energy: -34.953 flat angles P-C4'-P energy: -31.414 tors. eta vs tors. theta energy: -34.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -377.799142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.799142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.799142 (E_RNA) where: Base-Base interactions energy: -209.563 where: short stacking energy: -86.603 Base-Backbone interact. energy: -1.884 local terms energy: -166.351863 where: bonds (distance) C4'-P energy: -39.206 bonds (distance) P-C4' energy: -38.147 flat angles C4'-P-C4' energy: -42.760 flat angles P-C4'-P energy: -24.402 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: 8, replica: 9 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -306.193958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.193958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.193958 (E_RNA) where: Base-Base interactions energy: -174.631 where: short stacking energy: -84.289 Base-Backbone interact. energy: 0.257 local terms energy: -131.820121 where: bonds (distance) C4'-P energy: -31.164 bonds (distance) P-C4' energy: -29.081 flat angles C4'-P-C4' energy: -33.540 flat angles P-C4'-P energy: -26.679 tors. eta vs tors. theta energy: -11.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -169.427795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.427795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.427795 (E_RNA) where: Base-Base interactions energy: -51.390 where: short stacking energy: -32.018 Base-Backbone interact. energy: 1.208 local terms energy: -119.246651 where: bonds (distance) C4'-P energy: -33.411 bonds (distance) P-C4' energy: -34.845 flat angles C4'-P-C4' energy: -29.494 flat angles P-C4'-P energy: -29.789 tors. eta vs tors. theta energy: 8.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -164.990807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.990807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.990807 (E_RNA) where: Base-Base interactions energy: -69.558 where: short stacking energy: -61.844 Base-Backbone interact. energy: -0.531 local terms energy: -94.901889 where: bonds (distance) C4'-P energy: -23.285 bonds (distance) P-C4' energy: -17.943 flat angles C4'-P-C4' energy: -30.073 flat angles P-C4'-P energy: -17.305 tors. eta vs tors. theta energy: -6.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -647.001367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.001367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.001367 (E_RNA) where: Base-Base interactions energy: -448.967 where: short stacking energy: -171.847 Base-Backbone interact. energy: -1.499 local terms energy: -196.534901 where: bonds (distance) C4'-P energy: -30.189 bonds (distance) P-C4' energy: -39.083 flat angles C4'-P-C4' energy: -44.275 flat angles P-C4'-P energy: -30.866 tors. eta vs tors. theta energy: -52.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -621.214057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.214057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.214057 (E_RNA) where: Base-Base interactions energy: -424.723 where: short stacking energy: -188.150 Base-Backbone interact. energy: -0.331 local terms energy: -196.159638 where: bonds (distance) C4'-P energy: -35.325 bonds (distance) P-C4' energy: -31.259 flat angles C4'-P-C4' energy: -42.015 flat angles P-C4'-P energy: -34.763 tors. eta vs tors. theta energy: -52.797 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: 10 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -605.567600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.567600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.567600 (E_RNA) where: Base-Base interactions energy: -407.907 where: short stacking energy: -192.626 Base-Backbone interact. energy: -0.253 local terms energy: -197.407376 where: bonds (distance) C4'-P energy: -38.164 bonds (distance) P-C4' energy: -34.233 flat angles C4'-P-C4' energy: -41.824 flat angles P-C4'-P energy: -28.532 tors. eta vs tors. theta energy: -54.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -560.318425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.318425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.318425 (E_RNA) where: Base-Base interactions energy: -374.187 where: short stacking energy: -175.015 Base-Backbone interact. energy: -0.422 local terms energy: -185.709083 where: bonds (distance) C4'-P energy: -33.560 bonds (distance) P-C4' energy: -35.412 flat angles C4'-P-C4' energy: -41.342 flat angles P-C4'-P energy: -30.009 tors. eta vs tors. theta energy: -45.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -563.808128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.808128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.808128 (E_RNA) where: Base-Base interactions energy: -389.292 where: short stacking energy: -140.606 Base-Backbone interact. energy: 0.377 local terms energy: -174.892891 where: bonds (distance) C4'-P energy: -30.219 bonds (distance) P-C4' energy: -44.198 flat angles C4'-P-C4' energy: -42.926 flat angles P-C4'-P energy: -22.550 tors. eta vs tors. theta energy: -34.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -461.528630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.528630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.528630 (E_RNA) where: Base-Base interactions energy: -292.444 where: short stacking energy: -131.352 Base-Backbone interact. energy: -1.090 local terms energy: -167.995172 where: bonds (distance) C4'-P energy: -35.108 bonds (distance) P-C4' energy: -34.264 flat angles C4'-P-C4' energy: -44.537 flat angles P-C4'-P energy: -23.472 tors. eta vs tors. theta energy: -30.614 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: 321 Temperature: 1.200000 Total energy: -381.002672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.002672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.002672 (E_RNA) where: Base-Base interactions energy: -242.197 where: short stacking energy: -103.459 Base-Backbone interact. energy: 1.361 local terms energy: -140.167080 where: bonds (distance) C4'-P energy: -27.973 bonds (distance) P-C4' energy: -41.072 flat angles C4'-P-C4' energy: -32.844 flat angles P-C4'-P energy: -11.460 tors. eta vs tors. theta energy: -26.817 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: 1 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -281.446456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.446456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.446456 (E_RNA) where: Base-Base interactions energy: -149.125 where: short stacking energy: -82.718 Base-Backbone interact. energy: -0.068 local terms energy: -132.253248 where: bonds (distance) C4'-P energy: -35.853 bonds (distance) P-C4' energy: -32.346 flat angles C4'-P-C4' energy: -28.994 flat angles P-C4'-P energy: -19.382 tors. eta vs tors. theta energy: -15.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -313.849125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.849125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.849125 (E_RNA) where: Base-Base interactions energy: -196.201 where: short stacking energy: -90.113 Base-Backbone interact. energy: -1.840 local terms energy: -115.807989 where: bonds (distance) C4'-P energy: -17.121 bonds (distance) P-C4' energy: -31.024 flat angles C4'-P-C4' energy: -30.359 flat angles P-C4'-P energy: -22.662 tors. eta vs tors. theta energy: -14.642 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: 4 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -173.832862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.832862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.832862 (E_RNA) where: Base-Base interactions energy: -71.982 where: short stacking energy: -54.641 Base-Backbone interact. energy: -1.613 local terms energy: -100.237649 where: bonds (distance) C4'-P energy: -25.275 bonds (distance) P-C4' energy: -32.599 flat angles C4'-P-C4' energy: -34.102 flat angles P-C4'-P energy: -13.003 tors. eta vs tors. theta energy: 4.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -651.560129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.560129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.560129 (E_RNA) where: Base-Base interactions energy: -455.822 where: short stacking energy: -189.244 Base-Backbone interact. energy: -0.079 local terms energy: -195.658944 where: bonds (distance) C4'-P energy: -36.408 bonds (distance) P-C4' energy: -34.115 flat angles C4'-P-C4' energy: -43.864 flat angles P-C4'-P energy: -31.345 tors. eta vs tors. theta energy: -49.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -626.456441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.456441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.456441 (E_RNA) where: Base-Base interactions energy: -424.924 where: short stacking energy: -195.521 Base-Backbone interact. energy: -0.948 local terms energy: -200.584395 where: bonds (distance) C4'-P energy: -40.725 bonds (distance) P-C4' energy: -34.301 flat angles C4'-P-C4' energy: -41.425 flat angles P-C4'-P energy: -26.414 tors. eta vs tors. theta energy: -57.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -602.382180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.382180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.382180 (E_RNA) where: Base-Base interactions energy: -422.195 where: short stacking energy: -181.662 Base-Backbone interact. energy: -0.041 local terms energy: -180.146172 where: bonds (distance) C4'-P energy: -33.234 bonds (distance) P-C4' energy: -29.760 flat angles C4'-P-C4' energy: -42.834 flat angles P-C4'-P energy: -19.026 tors. eta vs tors. theta energy: -55.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -545.879981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.879981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.879981 (E_RNA) where: Base-Base interactions energy: -379.002 where: short stacking energy: -153.053 Base-Backbone interact. energy: -0.233 local terms energy: -166.644637 where: bonds (distance) C4'-P energy: -32.489 bonds (distance) P-C4' energy: -33.246 flat angles C4'-P-C4' energy: -35.413 flat angles P-C4'-P energy: -20.024 tors. eta vs tors. theta energy: -45.473 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: 2 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -555.298045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.298045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.298045 (E_RNA) where: Base-Base interactions energy: -383.151 where: short stacking energy: -161.903 Base-Backbone interact. energy: -1.148 local terms energy: -170.998894 where: bonds (distance) C4'-P energy: -27.798 bonds (distance) P-C4' energy: -33.698 flat angles C4'-P-C4' energy: -34.179 flat angles P-C4'-P energy: -30.987 tors. eta vs tors. theta energy: -44.336 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: 6, replica: 6 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -454.747896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.747896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.747896 (E_RNA) where: Base-Base interactions energy: -297.126 where: short stacking energy: -137.188 Base-Backbone interact. energy: -0.354 local terms energy: -157.267620 where: bonds (distance) C4'-P energy: -31.941 bonds (distance) P-C4' energy: -31.330 flat angles C4'-P-C4' energy: -33.752 flat angles P-C4'-P energy: -30.243 tors. eta vs tors. theta energy: -30.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -397.349616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.349616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.349616 (E_RNA) where: Base-Base interactions energy: -264.284 where: short stacking energy: -129.471 Base-Backbone interact. energy: -0.806 local terms energy: -132.259574 where: bonds (distance) C4'-P energy: -24.033 bonds (distance) P-C4' energy: -28.250 flat angles C4'-P-C4' energy: -28.032 flat angles P-C4'-P energy: -29.449 tors. eta vs tors. theta energy: -22.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -305.168938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.168938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.168938 (E_RNA) where: Base-Base interactions energy: -174.857 where: short stacking energy: -85.876 Base-Backbone interact. energy: -0.537 local terms energy: -129.774839 where: bonds (distance) C4'-P energy: -28.364 bonds (distance) P-C4' energy: -29.538 flat angles C4'-P-C4' energy: -34.008 flat angles P-C4'-P energy: -25.106 tors. eta vs tors. theta energy: -12.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -340.755800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.755800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.755800 (E_RNA) where: Base-Base interactions energy: -213.690 where: short stacking energy: -106.403 Base-Backbone interact. energy: -0.217 local terms energy: -126.848460 where: bonds (distance) C4'-P energy: -31.038 bonds (distance) P-C4' energy: -29.160 flat angles C4'-P-C4' energy: -27.300 flat angles P-C4'-P energy: -17.110 tors. eta vs tors. theta energy: -22.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -187.037874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.037874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.037874 (E_RNA) where: Base-Base interactions energy: -91.913 where: short stacking energy: -52.469 Base-Backbone interact. energy: 0.256 local terms energy: -95.380724 where: bonds (distance) C4'-P energy: -34.217 bonds (distance) P-C4' energy: -35.394 flat angles C4'-P-C4' energy: -20.974 flat angles P-C4'-P energy: -7.172 tors. eta vs tors. theta energy: 2.377 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: 1, replica: 3 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -644.356729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.356729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.356729 (E_RNA) where: Base-Base interactions energy: -447.568 where: short stacking energy: -185.092 Base-Backbone interact. energy: -1.000 local terms energy: -195.788722 where: bonds (distance) C4'-P energy: -39.758 bonds (distance) P-C4' energy: -36.558 flat angles C4'-P-C4' energy: -39.135 flat angles P-C4'-P energy: -27.179 tors. eta vs tors. theta energy: -53.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -603.369625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.369625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.369625 (E_RNA) where: Base-Base interactions energy: -403.929 where: short stacking energy: -180.724 Base-Backbone interact. energy: -1.345 local terms energy: -198.095973 where: bonds (distance) C4'-P energy: -40.411 bonds (distance) P-C4' energy: -36.037 flat angles C4'-P-C4' energy: -41.942 flat angles P-C4'-P energy: -25.460 tors. eta vs tors. theta energy: -54.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -601.490366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.490366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.490366 (E_RNA) where: Base-Base interactions energy: -408.941 where: short stacking energy: -190.216 Base-Backbone interact. energy: -0.131 local terms energy: -192.418172 where: bonds (distance) C4'-P energy: -35.763 bonds (distance) P-C4' energy: -28.650 flat angles C4'-P-C4' energy: -42.302 flat angles P-C4'-P energy: -28.251 tors. eta vs tors. theta energy: -57.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -557.703291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.703291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.703291 (E_RNA) where: Base-Base interactions energy: -381.991 where: short stacking energy: -157.763 Base-Backbone interact. energy: -0.510 local terms energy: -175.201408 where: bonds (distance) C4'-P energy: -25.099 bonds (distance) P-C4' energy: -36.138 flat angles C4'-P-C4' energy: -42.424 flat angles P-C4'-P energy: -27.621 tors. eta vs tors. theta energy: -43.919 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: 323 Temperature: 1.100000 Total energy: -558.927511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.927511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.927511 (E_RNA) where: Base-Base interactions energy: -375.565 where: short stacking energy: -143.398 Base-Backbone interact. energy: -2.720 local terms energy: -180.642280 where: bonds (distance) C4'-P energy: -37.600 bonds (distance) P-C4' energy: -38.468 flat angles C4'-P-C4' energy: -39.687 flat angles P-C4'-P energy: -21.355 tors. eta vs tors. theta energy: -43.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -490.249138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.249138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.249138 (E_RNA) where: Base-Base interactions energy: -311.554 where: short stacking energy: -138.154 Base-Backbone interact. energy: -0.417 local terms energy: -178.277326 where: bonds (distance) C4'-P energy: -30.088 bonds (distance) P-C4' energy: -39.967 flat angles C4'-P-C4' energy: -36.935 flat angles P-C4'-P energy: -30.245 tors. eta vs tors. theta energy: -41.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -384.551474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.551474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.551474 (E_RNA) where: Base-Base interactions energy: -237.758 where: short stacking energy: -126.046 Base-Backbone interact. energy: -3.963 local terms energy: -142.830928 where: bonds (distance) C4'-P energy: -37.566 bonds (distance) P-C4' energy: -25.436 flat angles C4'-P-C4' energy: -24.977 flat angles P-C4'-P energy: -23.095 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: 8, replica: 9 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -359.524304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.524304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.524304 (E_RNA) where: Base-Base interactions energy: -197.886 where: short stacking energy: -93.845 Base-Backbone interact. energy: -0.376 local terms energy: -161.262090 where: bonds (distance) C4'-P energy: -37.274 bonds (distance) P-C4' energy: -40.580 flat angles C4'-P-C4' energy: -32.168 flat angles P-C4'-P energy: -20.420 tors. eta vs tors. theta energy: -30.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -292.165695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.165695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.165695 (E_RNA) where: Base-Base interactions energy: -153.348 where: short stacking energy: -70.250 Base-Backbone interact. energy: -0.581 local terms energy: -138.236895 where: bonds (distance) C4'-P energy: -43.981 bonds (distance) P-C4' energy: -36.096 flat angles C4'-P-C4' energy: -24.753 flat angles P-C4'-P energy: -20.144 tors. eta vs tors. theta energy: -13.263 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: 10, replica: 4 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -173.564000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.564000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.564000 (E_RNA) where: Base-Base interactions energy: -56.002 where: short stacking energy: -48.688 Base-Backbone interact. energy: 0.005 local terms energy: -117.566492 where: bonds (distance) C4'-P energy: -35.519 bonds (distance) P-C4' energy: -34.850 flat angles C4'-P-C4' energy: -31.280 flat angles P-C4'-P energy: -16.334 tors. eta vs tors. theta energy: 0.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -646.383922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.383922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.383922 (E_RNA) where: Base-Base interactions energy: -442.582 where: short stacking energy: -176.043 Base-Backbone interact. energy: -0.548 local terms energy: -203.253740 where: bonds (distance) C4'-P energy: -41.103 bonds (distance) P-C4' energy: -37.145 flat angles C4'-P-C4' energy: -42.505 flat angles P-C4'-P energy: -29.461 tors. eta vs tors. theta energy: -53.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -631.297764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.297764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.297764 (E_RNA) where: Base-Base interactions energy: -428.244 where: short stacking energy: -185.130 Base-Backbone interact. energy: -0.421 local terms energy: -202.633180 where: bonds (distance) C4'-P energy: -38.082 bonds (distance) P-C4' energy: -40.896 flat angles C4'-P-C4' energy: -40.097 flat angles P-C4'-P energy: -27.732 tors. eta vs tors. theta energy: -55.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -596.924354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.924354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.924354 (E_RNA) where: Base-Base interactions energy: -403.502 where: short stacking energy: -188.568 Base-Backbone interact. energy: -0.586 local terms energy: -192.836457 where: bonds (distance) C4'-P energy: -33.773 bonds (distance) P-C4' energy: -37.249 flat angles C4'-P-C4' energy: -41.495 flat angles P-C4'-P energy: -24.686 tors. eta vs tors. theta energy: -55.634 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: 10 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -589.555525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.555525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.555525 (E_RNA) where: Base-Base interactions energy: -397.562 where: short stacking energy: -176.178 Base-Backbone interact. energy: -0.214 local terms energy: -191.779473 where: bonds (distance) C4'-P energy: -39.641 bonds (distance) P-C4' energy: -36.317 flat angles C4'-P-C4' energy: -38.330 flat angles P-C4'-P energy: -26.034 tors. eta vs tors. theta energy: -51.457 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: 2 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -551.361628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.361628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.361628 (E_RNA) where: Base-Base interactions energy: -373.729 where: short stacking energy: -156.868 Base-Backbone interact. energy: -0.085 local terms energy: -177.547901 where: bonds (distance) C4'-P energy: -31.987 bonds (distance) P-C4' energy: -37.574 flat angles C4'-P-C4' energy: -38.232 flat angles P-C4'-P energy: -29.615 tors. eta vs tors. theta energy: -40.140 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: 6, replica: 6 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -473.237857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.237857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.237857 (E_RNA) where: Base-Base interactions energy: -315.991 where: short stacking energy: -151.711 Base-Backbone interact. energy: -0.374 local terms energy: -156.872981 where: bonds (distance) C4'-P energy: -36.499 bonds (distance) P-C4' energy: -28.801 flat angles C4'-P-C4' energy: -33.588 flat angles P-C4'-P energy: -28.595 tors. eta vs tors. theta energy: -29.390 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: 9 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -380.325478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.325478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.325478 (E_RNA) where: Base-Base interactions energy: -228.154 where: short stacking energy: -106.969 Base-Backbone interact. energy: -0.301 local terms energy: -151.871076 where: bonds (distance) C4'-P energy: -32.331 bonds (distance) P-C4' energy: -40.142 flat angles C4'-P-C4' energy: -35.270 flat angles P-C4'-P energy: -23.102 tors. eta vs tors. theta energy: -21.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -367.514222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.514222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.514222 (E_RNA) where: Base-Base interactions energy: -226.229 where: short stacking energy: -110.410 Base-Backbone interact. energy: 0.628 local terms energy: -141.913883 where: bonds (distance) C4'-P energy: -32.206 bonds (distance) P-C4' energy: -34.885 flat angles C4'-P-C4' energy: -26.155 flat angles P-C4'-P energy: -24.338 tors. eta vs tors. theta energy: -24.330 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: 1 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -307.372484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.372484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.372484 (E_RNA) where: Base-Base interactions energy: -183.837 where: short stacking energy: -80.939 Base-Backbone interact. energy: 0.120 local terms energy: -123.655042 where: bonds (distance) C4'-P energy: -36.709 bonds (distance) P-C4' energy: -27.222 flat angles C4'-P-C4' energy: -24.055 flat angles P-C4'-P energy: -15.514 tors. eta vs tors. theta energy: -20.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -190.740107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.740107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.740107 (E_RNA) where: Base-Base interactions energy: -77.264 where: short stacking energy: -62.656 Base-Backbone interact. energy: -0.234 local terms energy: -113.242758 where: bonds (distance) C4'-P energy: -29.946 bonds (distance) P-C4' energy: -30.192 flat angles C4'-P-C4' energy: -26.777 flat angles P-C4'-P energy: -20.916 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: 3 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -656.666277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.666277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.666277 (E_RNA) where: Base-Base interactions energy: -461.565 where: short stacking energy: -193.439 Base-Backbone interact. energy: -2.139 local terms energy: -192.962002 where: bonds (distance) C4'-P energy: -36.612 bonds (distance) P-C4' energy: -40.135 flat angles C4'-P-C4' energy: -38.243 flat angles P-C4'-P energy: -28.007 tors. eta vs tors. theta energy: -49.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -604.205278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.205278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.205278 (E_RNA) where: Base-Base interactions energy: -406.285 where: short stacking energy: -175.524 Base-Backbone interact. energy: 0.254 local terms energy: -198.174404 where: bonds (distance) C4'-P energy: -44.298 bonds (distance) P-C4' energy: -40.654 flat angles C4'-P-C4' energy: -39.912 flat angles P-C4'-P energy: -21.908 tors. eta vs tors. theta energy: -51.402 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: 7 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -616.349001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.349001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.349001 (E_RNA) where: Base-Base interactions energy: -421.511 where: short stacking energy: -164.515 Base-Backbone interact. energy: -0.262 local terms energy: -194.575643 where: bonds (distance) C4'-P energy: -36.869 bonds (distance) P-C4' energy: -35.332 flat angles C4'-P-C4' energy: -41.580 flat angles P-C4'-P energy: -27.113 tors. eta vs tors. theta energy: -53.682 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: 10 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -598.911239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.911239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.911239 (E_RNA) where: Base-Base interactions energy: -401.014 where: short stacking energy: -175.981 Base-Backbone interact. energy: -0.333 local terms energy: -197.564217 where: bonds (distance) C4'-P energy: -38.663 bonds (distance) P-C4' energy: -30.342 flat angles C4'-P-C4' energy: -42.552 flat angles P-C4'-P energy: -30.846 tors. eta vs tors. theta energy: -55.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -548.819986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.819986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.819986 (E_RNA) where: Base-Base interactions energy: -373.535 where: short stacking energy: -145.078 Base-Backbone interact. energy: 2.341 local terms energy: -177.626204 where: bonds (distance) C4'-P energy: -29.947 bonds (distance) P-C4' energy: -36.805 flat angles C4'-P-C4' energy: -42.771 flat angles P-C4'-P energy: -31.343 tors. eta vs tors. theta energy: -36.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -454.262655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.262655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.262655 (E_RNA) where: Base-Base interactions energy: -310.406 where: short stacking energy: -150.821 Base-Backbone interact. energy: -0.209 local terms energy: -143.648383 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -22.585 flat angles C4'-P-C4' energy: -37.670 flat angles P-C4'-P energy: -24.770 tors. eta vs tors. theta energy: -30.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -407.592183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.592183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.592183 (E_RNA) where: Base-Base interactions energy: -255.609 where: short stacking energy: -122.838 Base-Backbone interact. energy: -0.398 local terms energy: -151.585812 where: bonds (distance) C4'-P energy: -31.634 bonds (distance) P-C4' energy: -39.125 flat angles C4'-P-C4' energy: -30.057 flat angles P-C4'-P energy: -19.591 tors. eta vs tors. theta energy: -31.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -366.478433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.478433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.478433 (E_RNA) where: Base-Base interactions energy: -234.151 where: short stacking energy: -111.998 Base-Backbone interact. energy: -0.146 local terms energy: -132.181473 where: bonds (distance) C4'-P energy: -28.126 bonds (distance) P-C4' energy: -34.799 flat angles C4'-P-C4' energy: -34.295 flat angles P-C4'-P energy: -12.205 tors. eta vs tors. theta energy: -22.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -368.714244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.714244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.714244 (E_RNA) where: Base-Base interactions energy: -233.153 where: short stacking energy: -112.056 Base-Backbone interact. energy: -0.458 local terms energy: -135.102469 where: bonds (distance) C4'-P energy: -33.445 bonds (distance) P-C4' energy: -37.317 flat angles C4'-P-C4' energy: -35.311 flat angles P-C4'-P energy: -5.372 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: 10, replica: 4 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -185.126560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.126560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.126560 (E_RNA) where: Base-Base interactions energy: -72.237 where: short stacking energy: -59.603 Base-Backbone interact. energy: 0.659 local terms energy: -113.548368 where: bonds (distance) C4'-P energy: -36.352 bonds (distance) P-C4' energy: -36.329 flat angles C4'-P-C4' energy: -24.421 flat angles P-C4'-P energy: -16.720 tors. eta vs tors. theta energy: 0.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -643.581265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.581265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.581265 (E_RNA) where: Base-Base interactions energy: -448.079 where: short stacking energy: -175.328 Base-Backbone interact. energy: -0.591 local terms energy: -194.912071 where: bonds (distance) C4'-P energy: -33.715 bonds (distance) P-C4' energy: -41.028 flat angles C4'-P-C4' energy: -41.857 flat angles P-C4'-P energy: -30.631 tors. eta vs tors. theta energy: -47.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -631.289189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.289189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.289189 (E_RNA) where: Base-Base interactions energy: -429.965 where: short stacking energy: -196.371 Base-Backbone interact. energy: -0.160 local terms energy: -201.163855 where: bonds (distance) C4'-P energy: -38.194 bonds (distance) P-C4' energy: -34.267 flat angles C4'-P-C4' energy: -39.086 flat angles P-C4'-P energy: -29.859 tors. eta vs tors. theta energy: -59.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -637.577795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.577795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.577795 (E_RNA) where: Base-Base interactions energy: -442.751 where: short stacking energy: -186.410 Base-Backbone interact. energy: -1.399 local terms energy: -193.428001 where: bonds (distance) C4'-P energy: -36.565 bonds (distance) P-C4' energy: -36.386 flat angles C4'-P-C4' energy: -37.171 flat angles P-C4'-P energy: -22.400 tors. eta vs tors. theta energy: -60.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -583.424628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.424628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.424628 (E_RNA) where: Base-Base interactions energy: -393.957 where: short stacking energy: -175.642 Base-Backbone interact. energy: -0.524 local terms energy: -188.943288 where: bonds (distance) C4'-P energy: -38.740 bonds (distance) P-C4' energy: -33.728 flat angles C4'-P-C4' energy: -34.932 flat angles P-C4'-P energy: -26.872 tors. eta vs tors. theta energy: -54.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -562.969723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.969723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.969723 (E_RNA) where: Base-Base interactions energy: -392.691 where: short stacking energy: -144.274 Base-Backbone interact. energy: -1.352 local terms energy: -168.926942 where: bonds (distance) C4'-P energy: -34.138 bonds (distance) P-C4' energy: -36.133 flat angles C4'-P-C4' energy: -36.663 flat angles P-C4'-P energy: -19.567 tors. eta vs tors. theta energy: -42.426 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: 6 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -460.743777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.743777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.743777 (E_RNA) where: Base-Base interactions energy: -305.996 where: short stacking energy: -135.948 Base-Backbone interact. energy: -0.015 local terms energy: -154.733037 where: bonds (distance) C4'-P energy: -31.543 bonds (distance) P-C4' energy: -34.285 flat angles C4'-P-C4' energy: -38.175 flat angles P-C4'-P energy: -23.903 tors. eta vs tors. theta energy: -26.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -366.407737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.407737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.407737 (E_RNA) where: Base-Base interactions energy: -214.252 where: short stacking energy: -97.570 Base-Backbone interact. energy: 0.085 local terms energy: -152.240022 where: bonds (distance) C4'-P energy: -28.842 bonds (distance) P-C4' energy: -39.126 flat angles C4'-P-C4' energy: -33.048 flat angles P-C4'-P energy: -22.978 tors. eta vs tors. theta energy: -28.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -378.894743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.894743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.894743 (E_RNA) where: Base-Base interactions energy: -231.596 where: short stacking energy: -111.028 Base-Backbone interact. energy: -0.522 local terms energy: -146.777151 where: bonds (distance) C4'-P energy: -34.411 bonds (distance) P-C4' energy: -31.325 flat angles C4'-P-C4' energy: -26.918 flat angles P-C4'-P energy: -18.238 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: 9, replica: 8 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -385.892937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.892937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.892937 (E_RNA) where: Base-Base interactions energy: -234.961 where: short stacking energy: -113.027 Base-Backbone interact. energy: -0.428 local terms energy: -150.503743 where: bonds (distance) C4'-P energy: -40.131 bonds (distance) P-C4' energy: -35.626 flat angles C4'-P-C4' energy: -31.265 flat angles P-C4'-P energy: -16.174 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: 10, replica: 4 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -176.399419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.399419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.399419 (E_RNA) where: Base-Base interactions energy: -67.897 where: short stacking energy: -65.855 Base-Backbone interact. energy: -0.332 local terms energy: -108.170806 where: bonds (distance) C4'-P energy: -17.783 bonds (distance) P-C4' energy: -33.454 flat angles C4'-P-C4' energy: -34.590 flat angles P-C4'-P energy: -14.322 tors. eta vs tors. theta energy: -8.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -643.786619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.786619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.786619 (E_RNA) where: Base-Base interactions energy: -433.660 where: short stacking energy: -178.495 Base-Backbone interact. energy: -0.964 local terms energy: -209.162686 where: bonds (distance) C4'-P energy: -36.267 bonds (distance) P-C4' energy: -41.480 flat angles C4'-P-C4' energy: -45.694 flat angles P-C4'-P energy: -32.212 tors. eta vs tors. theta energy: -53.509 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: 7 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -639.447528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.447528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.447528 (E_RNA) where: Base-Base interactions energy: -434.901 where: short stacking energy: -178.693 Base-Backbone interact. energy: -0.568 local terms energy: -203.978694 where: bonds (distance) C4'-P energy: -37.405 bonds (distance) P-C4' energy: -37.933 flat angles C4'-P-C4' energy: -46.758 flat angles P-C4'-P energy: -26.663 tors. eta vs tors. theta energy: -55.220 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: 327 Temperature: 1.000000 Total energy: -604.033919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.033919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.033919 (E_RNA) where: Base-Base interactions energy: -416.566 where: short stacking energy: -172.756 Base-Backbone interact. energy: -0.096 local terms energy: -187.371689 where: bonds (distance) C4'-P energy: -35.602 bonds (distance) P-C4' energy: -36.099 flat angles C4'-P-C4' energy: -37.377 flat angles P-C4'-P energy: -21.140 tors. eta vs tors. theta energy: -57.154 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: 10 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -600.860939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.860939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.860939 (E_RNA) where: Base-Base interactions energy: -421.201 where: short stacking energy: -192.700 Base-Backbone interact. energy: -0.652 local terms energy: -179.008008 where: bonds (distance) C4'-P energy: -29.014 bonds (distance) P-C4' energy: -32.524 flat angles C4'-P-C4' energy: -40.922 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -53.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -575.533483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.533483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.533483 (E_RNA) where: Base-Base interactions energy: -401.599 where: short stacking energy: -163.385 Base-Backbone interact. energy: -1.285 local terms energy: -172.650111 where: bonds (distance) C4'-P energy: -35.140 bonds (distance) P-C4' energy: -35.795 flat angles C4'-P-C4' energy: -38.060 flat angles P-C4'-P energy: -24.092 tors. eta vs tors. theta energy: -39.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -456.417566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.417566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.417566 (E_RNA) where: Base-Base interactions energy: -293.507 where: short stacking energy: -139.597 Base-Backbone interact. energy: -0.302 local terms energy: -162.609335 where: bonds (distance) C4'-P energy: -31.949 bonds (distance) P-C4' energy: -35.783 flat angles C4'-P-C4' energy: -39.864 flat angles P-C4'-P energy: -19.458 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: 7, replica: 1 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -359.464846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.464846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.464846 (E_RNA) where: Base-Base interactions energy: -203.237 where: short stacking energy: -112.678 Base-Backbone interact. energy: -1.084 local terms energy: -155.143853 where: bonds (distance) C4'-P energy: -31.382 bonds (distance) P-C4' energy: -36.701 flat angles C4'-P-C4' energy: -33.111 flat angles P-C4'-P energy: -21.994 tors. eta vs tors. theta energy: -31.957 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: 9 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -334.146717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.146717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.146717 (E_RNA) where: Base-Base interactions energy: -199.481 where: short stacking energy: -96.932 Base-Backbone interact. energy: 1.300 local terms energy: -135.966034 where: bonds (distance) C4'-P energy: -31.786 bonds (distance) P-C4' energy: -32.076 flat angles C4'-P-C4' energy: -30.707 flat angles P-C4'-P energy: -23.272 tors. eta vs tors. theta energy: -18.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -351.762221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.762221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.762221 (E_RNA) where: Base-Base interactions energy: -217.612 where: short stacking energy: -109.692 Base-Backbone interact. energy: -0.571 local terms energy: -133.579805 where: bonds (distance) C4'-P energy: -29.227 bonds (distance) P-C4' energy: -33.718 flat angles C4'-P-C4' energy: -28.739 flat angles P-C4'-P energy: -21.201 tors. eta vs tors. theta energy: -20.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -163.153105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.153105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.153105 (E_RNA) where: Base-Base interactions energy: -53.795 where: short stacking energy: -50.878 Base-Backbone interact. energy: 0.140 local terms energy: -109.497782 where: bonds (distance) C4'-P energy: -33.593 bonds (distance) P-C4' energy: -33.774 flat angles C4'-P-C4' energy: -29.704 flat angles P-C4'-P energy: -15.545 tors. eta vs tors. theta energy: 3.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -652.554958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.554958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.554958 (E_RNA) where: Base-Base interactions energy: -448.479 where: short stacking energy: -187.876 Base-Backbone interact. energy: -1.703 local terms energy: -202.373211 where: bonds (distance) C4'-P energy: -38.456 bonds (distance) P-C4' energy: -37.227 flat angles C4'-P-C4' energy: -43.143 flat angles P-C4'-P energy: -29.796 tors. eta vs tors. theta energy: -53.752 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: 7 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -646.037315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.037315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.037315 (E_RNA) where: Base-Base interactions energy: -453.962 where: short stacking energy: -194.206 Base-Backbone interact. energy: -0.179 local terms energy: -191.896381 where: bonds (distance) C4'-P energy: -35.403 bonds (distance) P-C4' energy: -40.090 flat angles C4'-P-C4' energy: -38.292 flat angles P-C4'-P energy: -19.611 tors. eta vs tors. theta energy: -58.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -590.238769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.238769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.238769 (E_RNA) where: Base-Base interactions energy: -411.352 where: short stacking energy: -188.141 Base-Backbone interact. energy: 0.104 local terms energy: -178.991435 where: bonds (distance) C4'-P energy: -28.875 bonds (distance) P-C4' energy: -32.425 flat angles C4'-P-C4' energy: -39.981 flat angles P-C4'-P energy: -25.908 tors. eta vs tors. theta energy: -51.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -581.673128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.673128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.673128 (E_RNA) where: Base-Base interactions energy: -392.576 where: short stacking energy: -175.353 Base-Backbone interact. energy: -1.172 local terms energy: -187.924599 where: bonds (distance) C4'-P energy: -35.622 bonds (distance) P-C4' energy: -32.006 flat angles C4'-P-C4' energy: -39.218 flat angles P-C4'-P energy: -29.683 tors. eta vs tors. theta energy: -51.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -552.465418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.465418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.465418 (E_RNA) where: Base-Base interactions energy: -381.170 where: short stacking energy: -152.838 Base-Backbone interact. energy: -1.117 local terms energy: -170.178764 where: bonds (distance) C4'-P energy: -33.941 bonds (distance) P-C4' energy: -30.729 flat angles C4'-P-C4' energy: -33.371 flat angles P-C4'-P energy: -31.444 tors. eta vs tors. theta energy: -40.694 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: 6 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -456.147756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.147756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.147756 (E_RNA) where: Base-Base interactions energy: -297.433 where: short stacking energy: -137.973 Base-Backbone interact. energy: -0.890 local terms energy: -157.824728 where: bonds (distance) C4'-P energy: -36.631 bonds (distance) P-C4' energy: -42.468 flat angles C4'-P-C4' energy: -25.593 flat angles P-C4'-P energy: -24.928 tors. eta vs tors. theta energy: -28.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -383.127567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.127567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.127567 (E_RNA) where: Base-Base interactions energy: -262.250 where: short stacking energy: -118.418 Base-Backbone interact. energy: -1.120 local terms energy: -119.757821 where: bonds (distance) C4'-P energy: -29.051 bonds (distance) P-C4' energy: -30.629 flat angles C4'-P-C4' energy: -23.249 flat angles P-C4'-P energy: -14.065 tors. eta vs tors. theta energy: -22.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -359.699843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.699843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.699843 (E_RNA) where: Base-Base interactions energy: -209.325 where: short stacking energy: -91.867 Base-Backbone interact. energy: -0.489 local terms energy: -149.885802 where: bonds (distance) C4'-P energy: -33.300 bonds (distance) P-C4' energy: -36.310 flat angles C4'-P-C4' energy: -31.595 flat angles P-C4'-P energy: -26.921 tors. eta vs tors. theta energy: -21.760 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: 9, replica: 8 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -351.353754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.353754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.353754 (E_RNA) where: Base-Base interactions energy: -238.511 where: short stacking energy: -107.625 Base-Backbone interact. energy: -1.362 local terms energy: -111.481129 where: bonds (distance) C4'-P energy: -29.933 bonds (distance) P-C4' energy: -36.345 flat angles C4'-P-C4' energy: -15.749 flat angles P-C4'-P energy: -13.829 tors. eta vs tors. theta energy: -15.625 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: 4 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -166.699001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.699001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.699001 (E_RNA) where: Base-Base interactions energy: -67.134 where: short stacking energy: -50.096 Base-Backbone interact. energy: 2.819 local terms energy: -102.384834 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -35.529 flat angles C4'-P-C4' energy: -34.620 flat angles P-C4'-P energy: -4.282 tors. eta vs tors. theta energy: -1.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -651.075587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.075587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.075587 (E_RNA) where: Base-Base interactions energy: -448.177 where: short stacking energy: -186.730 Base-Backbone interact. energy: -0.629 local terms energy: -202.268731 where: bonds (distance) C4'-P energy: -38.315 bonds (distance) P-C4' energy: -41.917 flat angles C4'-P-C4' energy: -40.495 flat angles P-C4'-P energy: -29.425 tors. eta vs tors. theta energy: -52.116 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: 7 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -652.943049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.943049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.943049 (E_RNA) where: Base-Base interactions energy: -451.989 where: short stacking energy: -185.065 Base-Backbone interact. energy: -1.276 local terms energy: -199.678019 where: bonds (distance) C4'-P energy: -35.753 bonds (distance) P-C4' energy: -42.295 flat angles C4'-P-C4' energy: -40.781 flat angles P-C4'-P energy: -24.225 tors. eta vs tors. theta energy: -56.624 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: 10 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -586.239609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.239609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.239609 (E_RNA) where: Base-Base interactions energy: -406.167 where: short stacking energy: -174.427 Base-Backbone interact. energy: -3.244 local terms energy: -176.827864 where: bonds (distance) C4'-P energy: -31.470 bonds (distance) P-C4' energy: -36.048 flat angles C4'-P-C4' energy: -31.292 flat angles P-C4'-P energy: -27.493 tors. eta vs tors. theta energy: -50.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -561.629753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.629753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.629753 (E_RNA) where: Base-Base interactions energy: -390.916 where: short stacking energy: -153.289 Base-Backbone interact. energy: 0.176 local terms energy: -170.889699 where: bonds (distance) C4'-P energy: -36.221 bonds (distance) P-C4' energy: -37.493 flat angles C4'-P-C4' energy: -36.873 flat angles P-C4'-P energy: -19.299 tors. eta vs tors. theta energy: -41.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -572.684345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.684345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.684345 (E_RNA) where: Base-Base interactions energy: -387.054 where: short stacking energy: -173.387 Base-Backbone interact. energy: -0.414 local terms energy: -185.217248 where: bonds (distance) C4'-P energy: -23.920 bonds (distance) P-C4' energy: -36.446 flat angles C4'-P-C4' energy: -38.849 flat angles P-C4'-P energy: -30.048 tors. eta vs tors. theta energy: -55.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -466.046875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.046875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.046875 (E_RNA) where: Base-Base interactions energy: -305.056 where: short stacking energy: -138.737 Base-Backbone interact. energy: -0.595 local terms energy: -160.396079 where: bonds (distance) C4'-P energy: -36.888 bonds (distance) P-C4' energy: -33.962 flat angles C4'-P-C4' energy: -31.763 flat angles P-C4'-P energy: -25.549 tors. eta vs tors. theta energy: -32.235 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: 9 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -428.774430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.774430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.774430 (E_RNA) where: Base-Base interactions energy: -290.651 where: short stacking energy: -131.102 Base-Backbone interact. energy: -0.543 local terms energy: -137.580191 where: bonds (distance) C4'-P energy: -18.043 bonds (distance) P-C4' energy: -37.177 flat angles C4'-P-C4' energy: -35.757 flat angles P-C4'-P energy: -20.866 tors. eta vs tors. theta energy: -25.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -348.462197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.462197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.462197 (E_RNA) where: Base-Base interactions energy: -202.386 where: short stacking energy: -92.211 Base-Backbone interact. energy: -0.213 local terms energy: -145.864123 where: bonds (distance) C4'-P energy: -34.234 bonds (distance) P-C4' energy: -28.082 flat angles C4'-P-C4' energy: -37.946 flat angles P-C4'-P energy: -26.550 tors. eta vs tors. theta energy: -19.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -353.536424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.536424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.536424 (E_RNA) where: Base-Base interactions energy: -220.944 where: short stacking energy: -94.483 Base-Backbone interact. energy: -0.527 local terms energy: -132.064960 where: bonds (distance) C4'-P energy: -24.299 bonds (distance) P-C4' energy: -37.472 flat angles C4'-P-C4' energy: -30.230 flat angles P-C4'-P energy: -21.258 tors. eta vs tors. theta energy: -18.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -164.201287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.201287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.201287 (E_RNA) where: Base-Base interactions energy: -63.968 where: short stacking energy: -57.825 Base-Backbone interact. energy: 0.548 local terms energy: -100.781446 where: bonds (distance) C4'-P energy: -38.271 bonds (distance) P-C4' energy: -28.529 flat angles C4'-P-C4' energy: -25.422 flat angles P-C4'-P energy: -14.185 tors. eta vs tors. theta energy: 5.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -673.801774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.801774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.801774 (E_RNA) where: Base-Base interactions energy: -466.640 where: short stacking energy: -192.598 Base-Backbone interact. energy: -0.351 local terms energy: -206.811031 where: bonds (distance) C4'-P energy: -38.600 bonds (distance) P-C4' energy: -38.786 flat angles C4'-P-C4' energy: -39.487 flat angles P-C4'-P energy: -28.716 tors. eta vs tors. theta energy: -61.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -640.134178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.134178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.134178 (E_RNA) where: Base-Base interactions energy: -450.842 where: short stacking energy: -189.061 Base-Backbone interact. energy: -0.108 local terms energy: -189.183774 where: bonds (distance) C4'-P energy: -39.617 bonds (distance) P-C4' energy: -33.867 flat angles C4'-P-C4' energy: -43.824 flat angles P-C4'-P energy: -24.909 tors. eta vs tors. theta energy: -46.967 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: 2 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -583.951344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.951344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.951344 (E_RNA) where: Base-Base interactions energy: -403.231 where: short stacking energy: -158.190 Base-Backbone interact. energy: -0.623 local terms energy: -180.097238 where: bonds (distance) C4'-P energy: -37.592 bonds (distance) P-C4' energy: -31.074 flat angles C4'-P-C4' energy: -37.930 flat angles P-C4'-P energy: -26.461 tors. eta vs tors. theta energy: -47.040 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: 10 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -605.298087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.298087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.298087 (E_RNA) where: Base-Base interactions energy: -409.043 where: short stacking energy: -176.677 Base-Backbone interact. energy: -0.602 local terms energy: -195.653000 where: bonds (distance) C4'-P energy: -40.153 bonds (distance) P-C4' energy: -36.559 flat angles C4'-P-C4' energy: -40.537 flat angles P-C4'-P energy: -26.199 tors. eta vs tors. theta energy: -52.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -545.899331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.899331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.899331 (E_RNA) where: Base-Base interactions energy: -374.056 where: short stacking energy: -147.254 Base-Backbone interact. energy: -1.594 local terms energy: -170.249478 where: bonds (distance) C4'-P energy: -32.389 bonds (distance) P-C4' energy: -35.528 flat angles C4'-P-C4' energy: -40.057 flat angles P-C4'-P energy: -21.186 tors. eta vs tors. theta energy: -41.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -456.848118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.848118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.848118 (E_RNA) where: Base-Base interactions energy: -292.373 where: short stacking energy: -126.119 Base-Backbone interact. energy: -2.043 local terms energy: -162.432194 where: bonds (distance) C4'-P energy: -35.220 bonds (distance) P-C4' energy: -33.064 flat angles C4'-P-C4' energy: -38.528 flat angles P-C4'-P energy: -25.619 tors. eta vs tors. theta energy: -30.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -409.730847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.730847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.730847 (E_RNA) where: Base-Base interactions energy: -258.268 where: short stacking energy: -108.079 Base-Backbone interact. energy: -0.410 local terms energy: -151.052261 where: bonds (distance) C4'-P energy: -34.968 bonds (distance) P-C4' energy: -35.893 flat angles C4'-P-C4' energy: -34.736 flat angles P-C4'-P energy: -23.774 tors. eta vs tors. theta energy: -21.681 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: 1 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -383.379299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.379299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.379299 (E_RNA) where: Base-Base interactions energy: -224.073 where: short stacking energy: -107.797 Base-Backbone interact. energy: -0.594 local terms energy: -158.712185 where: bonds (distance) C4'-P energy: -37.613 bonds (distance) P-C4' energy: -32.571 flat angles C4'-P-C4' energy: -36.272 flat angles P-C4'-P energy: -17.822 tors. eta vs tors. theta energy: -34.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -345.226302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.226302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.226302 (E_RNA) where: Base-Base interactions energy: -225.202 where: short stacking energy: -107.896 Base-Backbone interact. energy: -0.893 local terms energy: -119.131620 where: bonds (distance) C4'-P energy: -25.284 bonds (distance) P-C4' energy: -32.653 flat angles C4'-P-C4' energy: -30.581 flat angles P-C4'-P energy: -11.317 tors. eta vs tors. theta energy: -19.297 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: 4 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -172.817345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.817345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.817345 (E_RNA) where: Base-Base interactions energy: -62.002 where: short stacking energy: -54.750 Base-Backbone interact. energy: 1.265 local terms energy: -112.081066 where: bonds (distance) C4'-P energy: -30.541 bonds (distance) P-C4' energy: -34.314 flat angles C4'-P-C4' energy: -25.408 flat angles P-C4'-P energy: -18.107 tors. eta vs tors. theta energy: -3.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -657.382494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.382494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.382494 (E_RNA) where: Base-Base interactions energy: -452.952 where: short stacking energy: -182.302 Base-Backbone interact. energy: -1.098 local terms energy: -203.332092 where: bonds (distance) C4'-P energy: -36.159 bonds (distance) P-C4' energy: -39.530 flat angles C4'-P-C4' energy: -43.423 flat angles P-C4'-P energy: -27.838 tors. eta vs tors. theta energy: -56.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -624.049237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.049237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.049237 (E_RNA) where: Base-Base interactions energy: -443.437 where: short stacking energy: -188.008 Base-Backbone interact. energy: -0.411 local terms energy: -180.201253 where: bonds (distance) C4'-P energy: -30.261 bonds (distance) P-C4' energy: -32.472 flat angles C4'-P-C4' energy: -38.516 flat angles P-C4'-P energy: -25.430 tors. eta vs tors. theta energy: -53.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -591.355559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.355559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.355559 (E_RNA) where: Base-Base interactions energy: -408.377 where: short stacking energy: -152.567 Base-Backbone interact. energy: -2.518 local terms energy: -180.460973 where: bonds (distance) C4'-P energy: -35.838 bonds (distance) P-C4' energy: -28.078 flat angles C4'-P-C4' energy: -39.260 flat angles P-C4'-P energy: -31.155 tors. eta vs tors. theta energy: -46.131 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: 4, replica: 10 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -584.504110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.504110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.504110 (E_RNA) where: Base-Base interactions energy: -418.715 where: short stacking energy: -173.445 Base-Backbone interact. energy: 0.796 local terms energy: -166.584929 where: bonds (distance) C4'-P energy: -33.975 bonds (distance) P-C4' energy: -33.470 flat angles C4'-P-C4' energy: -31.797 flat angles P-C4'-P energy: -24.578 tors. eta vs tors. theta energy: -42.764 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: 5, replica: 5 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -561.197999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.197999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.197999 (E_RNA) where: Base-Base interactions energy: -371.668 where: short stacking energy: -155.857 Base-Backbone interact. energy: -0.272 local terms energy: -189.258208 where: bonds (distance) C4'-P energy: -37.564 bonds (distance) P-C4' energy: -38.546 flat angles C4'-P-C4' energy: -47.480 flat angles P-C4'-P energy: -17.418 tors. eta vs tors. theta energy: -48.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -461.788144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.788144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.788144 (E_RNA) where: Base-Base interactions energy: -310.312 where: short stacking energy: -127.650 Base-Backbone interact. energy: 0.158 local terms energy: -151.633669 where: bonds (distance) C4'-P energy: -35.261 bonds (distance) P-C4' energy: -24.475 flat angles C4'-P-C4' energy: -43.669 flat angles P-C4'-P energy: -20.698 tors. eta vs tors. theta energy: -27.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -415.270027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.270027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.270027 (E_RNA) where: Base-Base interactions energy: -257.923 where: short stacking energy: -118.827 Base-Backbone interact. energy: -2.016 local terms energy: -155.331313 where: bonds (distance) C4'-P energy: -38.119 bonds (distance) P-C4' energy: -34.663 flat angles C4'-P-C4' energy: -27.712 flat angles P-C4'-P energy: -20.838 tors. eta vs tors. theta energy: -33.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -348.297728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.297728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.297728 (E_RNA) where: Base-Base interactions energy: -204.334 where: short stacking energy: -102.359 Base-Backbone interact. energy: -0.208 local terms energy: -143.755691 where: bonds (distance) C4'-P energy: -33.743 bonds (distance) P-C4' energy: -41.408 flat angles C4'-P-C4' energy: -29.317 flat angles P-C4'-P energy: -18.362 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: 9, replica: 1 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -328.915505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.915505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.915505 (E_RNA) where: Base-Base interactions energy: -193.413 where: short stacking energy: -95.545 Base-Backbone interact. energy: -0.278 local terms energy: -135.225106 where: bonds (distance) C4'-P energy: -33.562 bonds (distance) P-C4' energy: -31.916 flat angles C4'-P-C4' energy: -35.863 flat angles P-C4'-P energy: -19.287 tors. eta vs tors. theta energy: -14.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -182.800434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.800434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.800434 (E_RNA) where: Base-Base interactions energy: -71.882 where: short stacking energy: -71.692 Base-Backbone interact. energy: 2.277 local terms energy: -113.195614 where: bonds (distance) C4'-P energy: -32.221 bonds (distance) P-C4' energy: -29.661 flat angles C4'-P-C4' energy: -30.899 flat angles P-C4'-P energy: -14.577 tors. eta vs tors. theta energy: -5.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -659.255462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.255462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.255462 (E_RNA) where: Base-Base interactions energy: -456.485 where: short stacking energy: -188.572 Base-Backbone interact. energy: 0.614 local terms energy: -203.384395 where: bonds (distance) C4'-P energy: -36.954 bonds (distance) P-C4' energy: -39.173 flat angles C4'-P-C4' energy: -44.313 flat angles P-C4'-P energy: -28.522 tors. eta vs tors. theta energy: -54.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -633.518958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.518958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.518958 (E_RNA) where: Base-Base interactions energy: -433.358 where: short stacking energy: -178.212 Base-Backbone interact. energy: -1.980 local terms energy: -198.180754 where: bonds (distance) C4'-P energy: -42.196 bonds (distance) P-C4' energy: -35.960 flat angles C4'-P-C4' energy: -40.196 flat angles P-C4'-P energy: -29.494 tors. eta vs tors. theta energy: -50.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -603.771830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.771830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.771830 (E_RNA) where: Base-Base interactions energy: -431.046 where: short stacking energy: -156.012 Base-Backbone interact. energy: -1.310 local terms energy: -171.416161 where: bonds (distance) C4'-P energy: -38.993 bonds (distance) P-C4' energy: -26.804 flat angles C4'-P-C4' energy: -33.580 flat angles P-C4'-P energy: -29.518 tors. eta vs tors. theta energy: -42.521 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: 10 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -574.154600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.154600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.154600 (E_RNA) where: Base-Base interactions energy: -397.545 where: short stacking energy: -163.197 Base-Backbone interact. energy: -0.437 local terms energy: -176.172562 where: bonds (distance) C4'-P energy: -30.075 bonds (distance) P-C4' energy: -38.720 flat angles C4'-P-C4' energy: -39.243 flat angles P-C4'-P energy: -23.757 tors. eta vs tors. theta energy: -44.377 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: 5 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -568.489421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.489421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.489421 (E_RNA) where: Base-Base interactions energy: -378.330 where: short stacking energy: -161.057 Base-Backbone interact. energy: -1.163 local terms energy: -188.996961 where: bonds (distance) C4'-P energy: -42.837 bonds (distance) P-C4' energy: -29.449 flat angles C4'-P-C4' energy: -40.104 flat angles P-C4'-P energy: -24.927 tors. eta vs tors. theta energy: -51.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -461.441582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.441582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.441582 (E_RNA) where: Base-Base interactions energy: -314.808 where: short stacking energy: -129.186 Base-Backbone interact. energy: -0.441 local terms energy: -146.192429 where: bonds (distance) C4'-P energy: -26.271 bonds (distance) P-C4' energy: -37.120 flat angles C4'-P-C4' energy: -36.194 flat angles P-C4'-P energy: -20.665 tors. eta vs tors. theta energy: -25.942 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: 9 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -374.251224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.251224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.251224 (E_RNA) where: Base-Base interactions energy: -223.863 where: short stacking energy: -98.383 Base-Backbone interact. energy: -0.575 local terms energy: -149.812471 where: bonds (distance) C4'-P energy: -30.242 bonds (distance) P-C4' energy: -35.981 flat angles C4'-P-C4' energy: -34.325 flat angles P-C4'-P energy: -23.850 tors. eta vs tors. theta energy: -25.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -374.496667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.496667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.496667 (E_RNA) where: Base-Base interactions energy: -237.661 where: short stacking energy: -106.548 Base-Backbone interact. energy: -0.258 local terms energy: -136.577630 where: bonds (distance) C4'-P energy: -29.286 bonds (distance) P-C4' energy: -35.166 flat angles C4'-P-C4' energy: -27.696 flat angles P-C4'-P energy: -21.063 tors. eta vs tors. theta energy: -23.368 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: 1 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -318.690051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.690051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.690051 (E_RNA) where: Base-Base interactions energy: -186.334 where: short stacking energy: -94.289 Base-Backbone interact. energy: 1.038 local terms energy: -133.393987 where: bonds (distance) C4'-P energy: -25.557 bonds (distance) P-C4' energy: -33.581 flat angles C4'-P-C4' energy: -34.417 flat angles P-C4'-P energy: -22.217 tors. eta vs tors. theta energy: -17.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -166.403271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.403271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.403271 (E_RNA) where: Base-Base interactions energy: -61.859 where: short stacking energy: -59.987 Base-Backbone interact. energy: 0.597 local terms energy: -105.141906 where: bonds (distance) C4'-P energy: -31.398 bonds (distance) P-C4' energy: -34.500 flat angles C4'-P-C4' energy: -25.155 flat angles P-C4'-P energy: -15.475 tors. eta vs tors. theta energy: 1.386 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: 7 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -671.226179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.226179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.226179 (E_RNA) where: Base-Base interactions energy: -471.370 where: short stacking energy: -194.087 Base-Backbone interact. energy: 0.085 local terms energy: -199.941602 where: bonds (distance) C4'-P energy: -32.810 bonds (distance) P-C4' energy: -33.291 flat angles C4'-P-C4' energy: -46.671 flat angles P-C4'-P energy: -32.648 tors. eta vs tors. theta energy: -54.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -637.951648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.951648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.951648 (E_RNA) where: Base-Base interactions energy: -435.305 where: short stacking energy: -175.460 Base-Backbone interact. energy: -0.238 local terms energy: -202.408146 where: bonds (distance) C4'-P energy: -40.564 bonds (distance) P-C4' energy: -34.541 flat angles C4'-P-C4' energy: -45.580 flat angles P-C4'-P energy: -34.724 tors. eta vs tors. theta energy: -46.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -608.811652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.811652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.811652 (E_RNA) where: Base-Base interactions energy: -420.267 where: short stacking energy: -167.233 Base-Backbone interact. energy: -2.758 local terms energy: -185.786031 where: bonds (distance) C4'-P energy: -36.442 bonds (distance) P-C4' energy: -42.188 flat angles C4'-P-C4' energy: -37.594 flat angles P-C4'-P energy: -21.739 tors. eta vs tors. theta energy: -47.823 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: 5 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -596.292720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.292720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.292720 (E_RNA) where: Base-Base interactions energy: -411.161 where: short stacking energy: -183.002 Base-Backbone interact. energy: 0.641 local terms energy: -185.772120 where: bonds (distance) C4'-P energy: -38.152 bonds (distance) P-C4' energy: -31.856 flat angles C4'-P-C4' energy: -38.155 flat angles P-C4'-P energy: -21.044 tors. eta vs tors. theta energy: -56.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -565.163469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.163469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.163469 (E_RNA) where: Base-Base interactions energy: -386.034 where: short stacking energy: -170.802 Base-Backbone interact. energy: -0.723 local terms energy: -178.405992 where: bonds (distance) C4'-P energy: -32.269 bonds (distance) P-C4' energy: -39.533 flat angles C4'-P-C4' energy: -38.365 flat angles P-C4'-P energy: -20.993 tors. eta vs tors. theta energy: -47.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -457.345483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.345483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.345483 (E_RNA) where: Base-Base interactions energy: -312.148 where: short stacking energy: -141.604 Base-Backbone interact. energy: -3.566 local terms energy: -141.630918 where: bonds (distance) C4'-P energy: -25.460 bonds (distance) P-C4' energy: -32.007 flat angles C4'-P-C4' energy: -24.298 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -36.875 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: 9 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -394.280465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.280465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.280465 (E_RNA) where: Base-Base interactions energy: -247.585 where: short stacking energy: -119.572 Base-Backbone interact. energy: -0.487 local terms energy: -146.208732 where: bonds (distance) C4'-P energy: -32.805 bonds (distance) P-C4' energy: -31.484 flat angles C4'-P-C4' energy: -38.370 flat angles P-C4'-P energy: -19.152 tors. eta vs tors. theta energy: -24.398 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: 1 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -350.682166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.682166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.682166 (E_RNA) where: Base-Base interactions energy: -201.502 where: short stacking energy: -104.928 Base-Backbone interact. energy: -0.926 local terms energy: -148.253623 where: bonds (distance) C4'-P energy: -36.325 bonds (distance) P-C4' energy: -33.183 flat angles C4'-P-C4' energy: -35.549 flat angles P-C4'-P energy: -17.282 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: 9, replica: 8 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -349.952126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.952126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.952126 (E_RNA) where: Base-Base interactions energy: -219.453 where: short stacking energy: -109.747 Base-Backbone interact. energy: -0.176 local terms energy: -130.323189 where: bonds (distance) C4'-P energy: -29.824 bonds (distance) P-C4' energy: -33.064 flat angles C4'-P-C4' energy: -27.166 flat angles P-C4'-P energy: -10.272 tors. eta vs tors. theta energy: -29.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -170.413867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.413867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.413867 (E_RNA) where: Base-Base interactions energy: -56.281 where: short stacking energy: -55.022 Base-Backbone interact. energy: 0.610 local terms energy: -114.742092 where: bonds (distance) C4'-P energy: -27.252 bonds (distance) P-C4' energy: -29.488 flat angles C4'-P-C4' energy: -29.336 flat angles P-C4'-P energy: -21.201 tors. eta vs tors. theta energy: -7.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -649.378809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.378809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.378809 (E_RNA) where: Base-Base interactions energy: -456.243 where: short stacking energy: -184.592 Base-Backbone interact. energy: 0.418 local terms energy: -193.554135 where: bonds (distance) C4'-P energy: -37.034 bonds (distance) P-C4' energy: -41.304 flat angles C4'-P-C4' energy: -38.489 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -54.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -631.108887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.108887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.108887 (E_RNA) where: Base-Base interactions energy: -433.280 where: short stacking energy: -179.818 Base-Backbone interact. energy: 0.127 local terms energy: -197.956131 where: bonds (distance) C4'-P energy: -39.503 bonds (distance) P-C4' energy: -40.818 flat angles C4'-P-C4' energy: -41.986 flat angles P-C4'-P energy: -28.914 tors. eta vs tors. theta energy: -46.734 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: 5 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -602.879146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.879146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.879146 (E_RNA) where: Base-Base interactions energy: -408.854 where: short stacking energy: -180.637 Base-Backbone interact. energy: -0.963 local terms energy: -193.061422 where: bonds (distance) C4'-P energy: -31.490 bonds (distance) P-C4' energy: -40.994 flat angles C4'-P-C4' energy: -42.993 flat angles P-C4'-P energy: -25.489 tors. eta vs tors. theta energy: -52.097 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: 2 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -583.347350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.347350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.347350 (E_RNA) where: Base-Base interactions energy: -403.674 where: short stacking energy: -164.247 Base-Backbone interact. energy: -1.689 local terms energy: -177.984033 where: bonds (distance) C4'-P energy: -29.694 bonds (distance) P-C4' energy: -36.092 flat angles C4'-P-C4' energy: -42.860 flat angles P-C4'-P energy: -21.923 tors. eta vs tors. theta energy: -47.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -558.025107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.025107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.025107 (E_RNA) where: Base-Base interactions energy: -392.951 where: short stacking energy: -159.513 Base-Backbone interact. energy: -1.184 local terms energy: -163.889922 where: bonds (distance) C4'-P energy: -34.089 bonds (distance) P-C4' energy: -25.782 flat angles C4'-P-C4' energy: -36.804 flat angles P-C4'-P energy: -18.684 tors. eta vs tors. theta energy: -48.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -476.925398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.925398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.925398 (E_RNA) where: Base-Base interactions energy: -319.989 where: short stacking energy: -141.280 Base-Backbone interact. energy: -0.992 local terms energy: -155.944282 where: bonds (distance) C4'-P energy: -33.295 bonds (distance) P-C4' energy: -35.842 flat angles C4'-P-C4' energy: -32.220 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -32.924 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: 1 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -350.833771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.833771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.833771 (E_RNA) where: Base-Base interactions energy: -210.193 where: short stacking energy: -112.943 Base-Backbone interact. energy: -1.628 local terms energy: -139.013180 where: bonds (distance) C4'-P energy: -28.849 bonds (distance) P-C4' energy: -36.952 flat angles C4'-P-C4' energy: -31.958 flat angles P-C4'-P energy: -22.718 tors. eta vs tors. theta energy: -18.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -348.574634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.574634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.574634 (E_RNA) where: Base-Base interactions energy: -203.400 where: short stacking energy: -102.229 Base-Backbone interact. energy: 0.747 local terms energy: -145.922220 where: bonds (distance) C4'-P energy: -27.371 bonds (distance) P-C4' energy: -35.285 flat angles C4'-P-C4' energy: -36.479 flat angles P-C4'-P energy: -25.948 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: 9, replica: 8 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -343.274740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.274740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.274740 (E_RNA) where: Base-Base interactions energy: -223.625 where: short stacking energy: -97.649 Base-Backbone interact. energy: -1.081 local terms energy: -118.568217 where: bonds (distance) C4'-P energy: -20.089 bonds (distance) P-C4' energy: -31.235 flat angles C4'-P-C4' energy: -29.904 flat angles P-C4'-P energy: -23.499 tors. eta vs tors. theta energy: -13.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -177.666228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.666228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.666228 (E_RNA) where: Base-Base interactions energy: -78.468 where: short stacking energy: -50.481 Base-Backbone interact. energy: -1.109 local terms energy: -98.088700 where: bonds (distance) C4'-P energy: -27.845 bonds (distance) P-C4' energy: -32.901 flat angles C4'-P-C4' energy: -19.390 flat angles P-C4'-P energy: -13.637 tors. eta vs tors. theta energy: -4.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -652.487272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.487272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.487272 (E_RNA) where: Base-Base interactions energy: -453.162 where: short stacking energy: -183.869 Base-Backbone interact. energy: -1.009 local terms energy: -198.316438 where: bonds (distance) C4'-P energy: -34.475 bonds (distance) P-C4' energy: -35.921 flat angles C4'-P-C4' energy: -42.338 flat angles P-C4'-P energy: -26.547 tors. eta vs tors. theta energy: -59.035 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: 3 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -633.150868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.150868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.150868 (E_RNA) where: Base-Base interactions energy: -438.134 where: short stacking energy: -171.447 Base-Backbone interact. energy: -1.013 local terms energy: -194.004364 where: bonds (distance) C4'-P energy: -37.593 bonds (distance) P-C4' energy: -33.612 flat angles C4'-P-C4' energy: -43.461 flat angles P-C4'-P energy: -27.589 tors. eta vs tors. theta energy: -51.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -589.107565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.107565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.107565 (E_RNA) where: Base-Base interactions energy: -409.952 where: short stacking energy: -168.957 Base-Backbone interact. energy: -0.431 local terms energy: -178.725328 where: bonds (distance) C4'-P energy: -36.310 bonds (distance) P-C4' energy: -32.776 flat angles C4'-P-C4' energy: -34.171 flat angles P-C4'-P energy: -25.364 tors. eta vs tors. theta energy: -50.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -575.895242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.895242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.895242 (E_RNA) where: Base-Base interactions energy: -390.068 where: short stacking energy: -171.922 Base-Backbone interact. energy: -0.361 local terms energy: -185.465957 where: bonds (distance) C4'-P energy: -39.220 bonds (distance) P-C4' energy: -38.762 flat angles C4'-P-C4' energy: -37.760 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -49.734 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: 2 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -573.554845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.554845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.554845 (E_RNA) where: Base-Base interactions energy: -405.361 where: short stacking energy: -139.233 Base-Backbone interact. energy: -1.480 local terms energy: -166.713917 where: bonds (distance) C4'-P energy: -27.954 bonds (distance) P-C4' energy: -33.804 flat angles C4'-P-C4' energy: -34.171 flat angles P-C4'-P energy: -26.995 tors. eta vs tors. theta energy: -43.790 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: 6, replica: 6 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -494.919185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.919185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.919185 (E_RNA) where: Base-Base interactions energy: -329.722 where: short stacking energy: -126.004 Base-Backbone interact. energy: -0.920 local terms energy: -164.276645 where: bonds (distance) C4'-P energy: -36.155 bonds (distance) P-C4' energy: -37.737 flat angles C4'-P-C4' energy: -34.549 flat angles P-C4'-P energy: -19.029 tors. eta vs tors. theta energy: -36.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -381.265252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.265252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.265252 (E_RNA) where: Base-Base interactions energy: -228.468 where: short stacking energy: -108.557 Base-Backbone interact. energy: -1.529 local terms energy: -151.268068 where: bonds (distance) C4'-P energy: -31.931 bonds (distance) P-C4' energy: -30.345 flat angles C4'-P-C4' energy: -34.603 flat angles P-C4'-P energy: -29.006 tors. eta vs tors. theta energy: -25.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -376.577637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.577637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.577637 (E_RNA) where: Base-Base interactions energy: -239.148 where: short stacking energy: -116.587 Base-Backbone interact. energy: -0.532 local terms energy: -136.897859 where: bonds (distance) C4'-P energy: -30.360 bonds (distance) P-C4' energy: -38.027 flat angles C4'-P-C4' energy: -30.719 flat angles P-C4'-P energy: -20.558 tors. eta vs tors. theta energy: -17.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -314.196498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.196498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.196498 (E_RNA) where: Base-Base interactions energy: -187.930 where: short stacking energy: -91.596 Base-Backbone interact. energy: -0.789 local terms energy: -125.477832 where: bonds (distance) C4'-P energy: -33.298 bonds (distance) P-C4' energy: -31.990 flat angles C4'-P-C4' energy: -32.927 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -4.547 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: 4 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -172.895826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.895826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.895826 (E_RNA) where: Base-Base interactions energy: -59.747 where: short stacking energy: -57.048 Base-Backbone interact. energy: 0.192 local terms energy: -113.341376 where: bonds (distance) C4'-P energy: -33.229 bonds (distance) P-C4' energy: -32.443 flat angles C4'-P-C4' energy: -25.214 flat angles P-C4'-P energy: -20.523 tors. eta vs tors. theta energy: -1.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -650.899778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.899778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.899778 (E_RNA) where: Base-Base interactions energy: -451.481 where: short stacking energy: -186.059 Base-Backbone interact. energy: -0.952 local terms energy: -198.467290 where: bonds (distance) C4'-P energy: -40.845 bonds (distance) P-C4' energy: -38.024 flat angles C4'-P-C4' energy: -39.630 flat angles P-C4'-P energy: -26.350 tors. eta vs tors. theta energy: -53.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -631.576630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.576630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.576630 (E_RNA) where: Base-Base interactions energy: -425.154 where: short stacking energy: -180.778 Base-Backbone interact. energy: -0.488 local terms energy: -205.935036 where: bonds (distance) C4'-P energy: -33.946 bonds (distance) P-C4' energy: -38.981 flat angles C4'-P-C4' energy: -43.318 flat angles P-C4'-P energy: -29.221 tors. eta vs tors. theta energy: -60.470 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: 10 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -583.776504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.776504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.776504 (E_RNA) where: Base-Base interactions energy: -391.953 where: short stacking energy: -171.628 Base-Backbone interact. energy: -0.644 local terms energy: -191.179355 where: bonds (distance) C4'-P energy: -26.726 bonds (distance) P-C4' energy: -43.052 flat angles C4'-P-C4' energy: -43.354 flat angles P-C4'-P energy: -27.061 tors. eta vs tors. theta energy: -50.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -575.544971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.544971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.544971 (E_RNA) where: Base-Base interactions energy: -385.229 where: short stacking energy: -164.206 Base-Backbone interact. energy: -0.747 local terms energy: -189.569875 where: bonds (distance) C4'-P energy: -33.122 bonds (distance) P-C4' energy: -38.898 flat angles C4'-P-C4' energy: -40.094 flat angles P-C4'-P energy: -29.599 tors. eta vs tors. theta energy: -47.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -545.714372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.714372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.714372 (E_RNA) where: Base-Base interactions energy: -393.727 where: short stacking energy: -144.991 Base-Backbone interact. energy: -1.732 local terms energy: -150.255491 where: bonds (distance) C4'-P energy: -22.777 bonds (distance) P-C4' energy: -29.743 flat angles C4'-P-C4' energy: -39.689 flat angles P-C4'-P energy: -22.086 tors. eta vs tors. theta energy: -35.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -474.372379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.372379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.372379 (E_RNA) where: Base-Base interactions energy: -307.962 where: short stacking energy: -150.264 Base-Backbone interact. energy: -1.476 local terms energy: -164.933839 where: bonds (distance) C4'-P energy: -28.065 bonds (distance) P-C4' energy: -37.488 flat angles C4'-P-C4' energy: -37.548 flat angles P-C4'-P energy: -23.671 tors. eta vs tors. theta energy: -38.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -380.504759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.504759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.504759 (E_RNA) where: Base-Base interactions energy: -240.141 where: short stacking energy: -100.832 Base-Backbone interact. energy: -0.943 local terms energy: -139.421295 where: bonds (distance) C4'-P energy: -32.271 bonds (distance) P-C4' energy: -39.692 flat angles C4'-P-C4' energy: -29.255 flat angles P-C4'-P energy: -21.276 tors. eta vs tors. theta energy: -16.926 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: 1 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -346.781735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.781735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.781735 (E_RNA) where: Base-Base interactions energy: -217.010 where: short stacking energy: -101.291 Base-Backbone interact. energy: 0.518 local terms energy: -130.289414 where: bonds (distance) C4'-P energy: -19.909 bonds (distance) P-C4' energy: -29.245 flat angles C4'-P-C4' energy: -36.000 flat angles P-C4'-P energy: -25.713 tors. eta vs tors. theta energy: -19.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -305.105743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.105743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.105743 (E_RNA) where: Base-Base interactions energy: -187.831 where: short stacking energy: -85.570 Base-Backbone interact. energy: -0.011 local terms energy: -117.264069 where: bonds (distance) C4'-P energy: -25.428 bonds (distance) P-C4' energy: -27.790 flat angles C4'-P-C4' energy: -38.685 flat angles P-C4'-P energy: -21.847 tors. eta vs tors. theta energy: -3.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -170.074181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.074181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.074181 (E_RNA) where: Base-Base interactions energy: -70.522 where: short stacking energy: -63.997 Base-Backbone interact. energy: 0.447 local terms energy: -99.999028 where: bonds (distance) C4'-P energy: -22.970 bonds (distance) P-C4' energy: -32.532 flat angles C4'-P-C4' energy: -25.461 flat angles P-C4'-P energy: -16.605 tors. eta vs tors. theta energy: -2.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -644.202379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.202379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.202379 (E_RNA) where: Base-Base interactions energy: -454.229 where: short stacking energy: -182.524 Base-Backbone interact. energy: -0.233 local terms energy: -189.740967 where: bonds (distance) C4'-P energy: -37.776 bonds (distance) P-C4' energy: -37.425 flat angles C4'-P-C4' energy: -38.769 flat angles P-C4'-P energy: -24.706 tors. eta vs tors. theta energy: -51.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -628.198074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.198074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.198074 (E_RNA) where: Base-Base interactions energy: -439.091 where: short stacking energy: -177.903 Base-Backbone interact. energy: -0.751 local terms energy: -188.356112 where: bonds (distance) C4'-P energy: -30.430 bonds (distance) P-C4' energy: -33.331 flat angles C4'-P-C4' energy: -42.648 flat angles P-C4'-P energy: -24.169 tors. eta vs tors. theta energy: -57.779 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: 3, replica: 10 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -595.183849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.183849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.183849 (E_RNA) where: Base-Base interactions energy: -403.292 where: short stacking energy: -172.524 Base-Backbone interact. energy: -0.653 local terms energy: -191.238367 where: bonds (distance) C4'-P energy: -37.682 bonds (distance) P-C4' energy: -42.274 flat angles C4'-P-C4' energy: -44.724 flat angles P-C4'-P energy: -19.215 tors. eta vs tors. theta energy: -47.343 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: 337 Temperature: 1.050000 Total energy: -567.943602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.943602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.943602 (E_RNA) where: Base-Base interactions energy: -394.420 where: short stacking energy: -161.783 Base-Backbone interact. energy: -2.736 local terms energy: -170.787201 where: bonds (distance) C4'-P energy: -37.420 bonds (distance) P-C4' energy: -31.886 flat angles C4'-P-C4' energy: -39.451 flat angles P-C4'-P energy: -18.595 tors. eta vs tors. theta energy: -43.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -566.205125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.205125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.205125 (E_RNA) where: Base-Base interactions energy: -381.953 where: short stacking energy: -166.290 Base-Backbone interact. energy: -0.463 local terms energy: -183.789286 where: bonds (distance) C4'-P energy: -32.383 bonds (distance) P-C4' energy: -39.197 flat angles C4'-P-C4' energy: -33.812 flat angles P-C4'-P energy: -22.670 tors. eta vs tors. theta energy: -55.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -468.464350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.464350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.464350 (E_RNA) where: Base-Base interactions energy: -321.567 where: short stacking energy: -135.806 Base-Backbone interact. energy: -0.379 local terms energy: -146.518249 where: bonds (distance) C4'-P energy: -28.206 bonds (distance) P-C4' energy: -25.517 flat angles C4'-P-C4' energy: -37.052 flat angles P-C4'-P energy: -22.078 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: 7, replica: 8 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -397.489796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.489796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.489796 (E_RNA) where: Base-Base interactions energy: -262.998 where: short stacking energy: -114.365 Base-Backbone interact. energy: -0.432 local terms energy: -134.059308 where: bonds (distance) C4'-P energy: -24.444 bonds (distance) P-C4' energy: -28.356 flat angles C4'-P-C4' energy: -31.295 flat angles P-C4'-P energy: -17.721 tors. eta vs tors. theta energy: -32.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -335.482817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.482817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.482817 (E_RNA) where: Base-Base interactions energy: -185.207 where: short stacking energy: -91.354 Base-Backbone interact. energy: -1.152 local terms energy: -149.124297 where: bonds (distance) C4'-P energy: -36.881 bonds (distance) P-C4' energy: -35.958 flat angles C4'-P-C4' energy: -32.175 flat angles P-C4'-P energy: -23.444 tors. eta vs tors. theta energy: -20.666 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: 9, replica: 1 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -341.697184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.697184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.697184 (E_RNA) where: Base-Base interactions energy: -202.170 where: short stacking energy: -96.836 Base-Backbone interact. energy: -0.362 local terms energy: -139.165543 where: bonds (distance) C4'-P energy: -32.165 bonds (distance) P-C4' energy: -31.756 flat angles C4'-P-C4' energy: -29.622 flat angles P-C4'-P energy: -21.139 tors. eta vs tors. theta energy: -24.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -163.773726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.773726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.773726 (E_RNA) where: Base-Base interactions energy: -58.184 where: short stacking energy: -56.568 Base-Backbone interact. energy: -0.452 local terms energy: -105.138100 where: bonds (distance) C4'-P energy: -32.358 bonds (distance) P-C4' energy: -37.204 flat angles C4'-P-C4' energy: -26.765 flat angles P-C4'-P energy: -11.312 tors. eta vs tors. theta energy: 2.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -637.140234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.140234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.140234 (E_RNA) where: Base-Base interactions energy: -437.386 where: short stacking energy: -174.092 Base-Backbone interact. energy: -0.878 local terms energy: -198.876043 where: bonds (distance) C4'-P energy: -37.552 bonds (distance) P-C4' energy: -34.865 flat angles C4'-P-C4' energy: -42.848 flat angles P-C4'-P energy: -29.347 tors. eta vs tors. theta energy: -54.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -653.658149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.658149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.658149 (E_RNA) where: Base-Base interactions energy: -452.163 where: short stacking energy: -188.831 Base-Backbone interact. energy: -1.126 local terms energy: -200.368772 where: bonds (distance) C4'-P energy: -35.517 bonds (distance) P-C4' energy: -33.213 flat angles C4'-P-C4' energy: -40.293 flat angles P-C4'-P energy: -29.074 tors. eta vs tors. theta energy: -62.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -590.747234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.747234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.747234 (E_RNA) where: Base-Base interactions energy: -403.535 where: short stacking energy: -179.557 Base-Backbone interact. energy: -0.104 local terms energy: -187.108043 where: bonds (distance) C4'-P energy: -40.797 bonds (distance) P-C4' energy: -36.590 flat angles C4'-P-C4' energy: -35.345 flat angles P-C4'-P energy: -23.447 tors. eta vs tors. theta energy: -50.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -573.276898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.276898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.276898 (E_RNA) where: Base-Base interactions energy: -398.763 where: short stacking energy: -162.109 Base-Backbone interact. energy: -0.050 local terms energy: -174.463069 where: bonds (distance) C4'-P energy: -33.031 bonds (distance) P-C4' energy: -33.348 flat angles C4'-P-C4' energy: -28.074 flat angles P-C4'-P energy: -25.430 tors. eta vs tors. theta energy: -54.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -556.244876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.244876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.244876 (E_RNA) where: Base-Base interactions energy: -373.639 where: short stacking energy: -156.267 Base-Backbone interact. energy: 2.976 local terms energy: -185.582401 where: bonds (distance) C4'-P energy: -35.857 bonds (distance) P-C4' energy: -39.186 flat angles C4'-P-C4' energy: -30.981 flat angles P-C4'-P energy: -28.774 tors. eta vs tors. theta energy: -50.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -455.821296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.821296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.821296 (E_RNA) where: Base-Base interactions energy: -303.058 where: short stacking energy: -134.162 Base-Backbone interact. energy: -0.979 local terms energy: -151.784753 where: bonds (distance) C4'-P energy: -37.556 bonds (distance) P-C4' energy: -38.006 flat angles C4'-P-C4' energy: -29.214 flat angles P-C4'-P energy: -22.512 tors. eta vs tors. theta energy: -24.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -380.691444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.691444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.691444 (E_RNA) where: Base-Base interactions energy: -240.598 where: short stacking energy: -117.361 Base-Backbone interact. energy: 0.337 local terms energy: -140.430742 where: bonds (distance) C4'-P energy: -25.480 bonds (distance) P-C4' energy: -36.563 flat angles C4'-P-C4' energy: -33.368 flat angles P-C4'-P energy: -20.343 tors. eta vs tors. theta energy: -24.676 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: 8, replica: 9 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -337.922581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.922581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.922581 (E_RNA) where: Base-Base interactions energy: -200.987 where: short stacking energy: -105.001 Base-Backbone interact. energy: -0.343 local terms energy: -136.592473 where: bonds (distance) C4'-P energy: -25.555 bonds (distance) P-C4' energy: -37.938 flat angles C4'-P-C4' energy: -35.735 flat angles P-C4'-P energy: -21.629 tors. eta vs tors. theta energy: -15.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -342.094713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.094713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.094713 (E_RNA) where: Base-Base interactions energy: -199.328 where: short stacking energy: -96.379 Base-Backbone interact. energy: -0.351 local terms energy: -142.415663 where: bonds (distance) C4'-P energy: -34.595 bonds (distance) P-C4' energy: -30.806 flat angles C4'-P-C4' energy: -33.436 flat angles P-C4'-P energy: -14.481 tors. eta vs tors. theta energy: -29.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -166.729582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.729582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.729582 (E_RNA) where: Base-Base interactions energy: -62.683 where: short stacking energy: -56.977 Base-Backbone interact. energy: 0.083 local terms energy: -104.129212 where: bonds (distance) C4'-P energy: -31.816 bonds (distance) P-C4' energy: -31.591 flat angles C4'-P-C4' energy: -29.146 flat angles P-C4'-P energy: -14.020 tors. eta vs tors. theta energy: 2.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -646.636694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.636694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.636694 (E_RNA) where: Base-Base interactions energy: -453.555 where: short stacking energy: -178.470 Base-Backbone interact. energy: -2.190 local terms energy: -190.891754 where: bonds (distance) C4'-P energy: -38.453 bonds (distance) P-C4' energy: -32.130 flat angles C4'-P-C4' energy: -41.824 flat angles P-C4'-P energy: -28.915 tors. eta vs tors. theta energy: -49.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -634.573696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.573696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.573696 (E_RNA) where: Base-Base interactions energy: -449.063 where: short stacking energy: -178.529 Base-Backbone interact. energy: -0.391 local terms energy: -185.119909 where: bonds (distance) C4'-P energy: -30.046 bonds (distance) P-C4' energy: -38.504 flat angles C4'-P-C4' energy: -42.513 flat angles P-C4'-P energy: -20.661 tors. eta vs tors. theta energy: -53.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -590.912060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.912060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.912060 (E_RNA) where: Base-Base interactions energy: -399.770 where: short stacking energy: -167.384 Base-Backbone interact. energy: -0.673 local terms energy: -190.469197 where: bonds (distance) C4'-P energy: -39.743 bonds (distance) P-C4' energy: -38.208 flat angles C4'-P-C4' energy: -41.892 flat angles P-C4'-P energy: -20.001 tors. eta vs tors. theta energy: -50.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -568.598361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.598361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.598361 (E_RNA) where: Base-Base interactions energy: -384.450 where: short stacking energy: -169.297 Base-Backbone interact. energy: -1.174 local terms energy: -182.973883 where: bonds (distance) C4'-P energy: -35.350 bonds (distance) P-C4' energy: -34.700 flat angles C4'-P-C4' energy: -37.266 flat angles P-C4'-P energy: -22.834 tors. eta vs tors. theta energy: -52.824 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: 2 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -541.548186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.548186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.548186 (E_RNA) where: Base-Base interactions energy: -377.264 where: short stacking energy: -151.799 Base-Backbone interact. energy: -1.555 local terms energy: -162.729683 where: bonds (distance) C4'-P energy: -29.423 bonds (distance) P-C4' energy: -37.901 flat angles C4'-P-C4' energy: -35.034 flat angles P-C4'-P energy: -23.415 tors. eta vs tors. theta energy: -36.957 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: 6 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -459.579406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.579406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.579406 (E_RNA) where: Base-Base interactions energy: -299.556 where: short stacking energy: -125.567 Base-Backbone interact. energy: -1.244 local terms energy: -158.779907 where: bonds (distance) C4'-P energy: -37.171 bonds (distance) P-C4' energy: -40.650 flat angles C4'-P-C4' energy: -36.237 flat angles P-C4'-P energy: -19.517 tors. eta vs tors. theta energy: -25.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -358.450756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.450756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.450756 (E_RNA) where: Base-Base interactions energy: -228.590 where: short stacking energy: -117.368 Base-Backbone interact. energy: 1.048 local terms energy: -130.908733 where: bonds (distance) C4'-P energy: -34.035 bonds (distance) P-C4' energy: -32.099 flat angles C4'-P-C4' energy: -31.397 flat angles P-C4'-P energy: -18.011 tors. eta vs tors. theta energy: -15.368 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: 8, replica: 1 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -372.153052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.153052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.153052 (E_RNA) where: Base-Base interactions energy: -239.093 where: short stacking energy: -102.124 Base-Backbone interact. energy: -2.677 local terms energy: -130.383173 where: bonds (distance) C4'-P energy: -31.757 bonds (distance) P-C4' energy: -28.520 flat angles C4'-P-C4' energy: -25.322 flat angles P-C4'-P energy: -24.183 tors. eta vs tors. theta energy: -20.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -330.577163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.577163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.577163 (E_RNA) where: Base-Base interactions energy: -194.054 where: short stacking energy: -106.408 Base-Backbone interact. energy: -0.508 local terms energy: -136.015374 where: bonds (distance) C4'-P energy: -31.990 bonds (distance) P-C4' energy: -37.939 flat angles C4'-P-C4' energy: -28.761 flat angles P-C4'-P energy: -17.105 tors. eta vs tors. theta energy: -20.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -167.778681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.778681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.778681 (E_RNA) where: Base-Base interactions energy: -64.459 where: short stacking energy: -48.132 Base-Backbone interact. energy: -0.713 local terms energy: -102.605842 where: bonds (distance) C4'-P energy: -26.153 bonds (distance) P-C4' energy: -26.914 flat angles C4'-P-C4' energy: -29.960 flat angles P-C4'-P energy: -23.544 tors. eta vs tors. theta energy: 3.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -644.581526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.581526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.581526 (E_RNA) where: Base-Base interactions energy: -436.728 where: short stacking energy: -194.487 Base-Backbone interact. energy: -1.975 local terms energy: -205.878216 where: bonds (distance) C4'-P energy: -38.995 bonds (distance) P-C4' energy: -38.377 flat angles C4'-P-C4' energy: -44.180 flat angles P-C4'-P energy: -30.146 tors. eta vs tors. theta energy: -54.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -642.730164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.730164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.730164 (E_RNA) where: Base-Base interactions energy: -438.177 where: short stacking energy: -177.007 Base-Backbone interact. energy: -2.052 local terms energy: -202.501497 where: bonds (distance) C4'-P energy: -34.185 bonds (distance) P-C4' energy: -38.473 flat angles C4'-P-C4' energy: -44.018 flat angles P-C4'-P energy: -27.719 tors. eta vs tors. theta energy: -58.107 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: 10 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -587.142580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.142580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.142580 (E_RNA) where: Base-Base interactions energy: -393.795 where: short stacking energy: -172.479 Base-Backbone interact. energy: -0.516 local terms energy: -192.831941 where: bonds (distance) C4'-P energy: -36.472 bonds (distance) P-C4' energy: -39.631 flat angles C4'-P-C4' energy: -39.171 flat angles P-C4'-P energy: -24.537 tors. eta vs tors. theta energy: -53.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -591.148211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.148211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.148211 (E_RNA) where: Base-Base interactions energy: -405.378 where: short stacking energy: -169.336 Base-Backbone interact. energy: -0.072 local terms energy: -185.698440 where: bonds (distance) C4'-P energy: -35.257 bonds (distance) P-C4' energy: -35.854 flat angles C4'-P-C4' energy: -37.248 flat angles P-C4'-P energy: -28.300 tors. eta vs tors. theta energy: -49.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -559.840284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.840284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.840284 (E_RNA) where: Base-Base interactions energy: -397.049 where: short stacking energy: -156.228 Base-Backbone interact. energy: -2.035 local terms energy: -160.756357 where: bonds (distance) C4'-P energy: -29.388 bonds (distance) P-C4' energy: -20.510 flat angles C4'-P-C4' energy: -39.471 flat angles P-C4'-P energy: -25.927 tors. eta vs tors. theta energy: -45.461 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: 6 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -472.730478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.730478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.730478 (E_RNA) where: Base-Base interactions energy: -304.017 where: short stacking energy: -135.557 Base-Backbone interact. energy: -1.341 local terms energy: -167.372551 where: bonds (distance) C4'-P energy: -37.328 bonds (distance) P-C4' energy: -40.640 flat angles C4'-P-C4' energy: -28.475 flat angles P-C4'-P energy: -32.132 tors. eta vs tors. theta energy: -28.798 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: 340 Temperature: 1.200000 Total energy: -366.137953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.137953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.137953 (E_RNA) where: Base-Base interactions energy: -220.159 where: short stacking energy: -120.794 Base-Backbone interact. energy: -1.146 local terms energy: -144.832692 where: bonds (distance) C4'-P energy: -33.046 bonds (distance) P-C4' energy: -38.930 flat angles C4'-P-C4' energy: -35.058 flat angles P-C4'-P energy: -14.303 tors. eta vs tors. theta energy: -23.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -407.415306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.415306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.415306 (E_RNA) where: Base-Base interactions energy: -266.366 where: short stacking energy: -123.741 Base-Backbone interact. energy: -1.028 local terms energy: -140.021523 where: bonds (distance) C4'-P energy: -31.423 bonds (distance) P-C4' energy: -32.189 flat angles C4'-P-C4' energy: -30.910 flat angles P-C4'-P energy: -17.854 tors. eta vs tors. theta energy: -27.645 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: 9, replica: 9 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -330.674428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.674428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.674428 (E_RNA) where: Base-Base interactions energy: -181.443 where: short stacking energy: -85.135 Base-Backbone interact. energy: -0.741 local terms energy: -148.490551 where: bonds (distance) C4'-P energy: -29.903 bonds (distance) P-C4' energy: -40.287 flat angles C4'-P-C4' energy: -34.144 flat angles P-C4'-P energy: -21.070 tors. eta vs tors. theta energy: -23.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -170.572716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.572716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.572716 (E_RNA) where: Base-Base interactions energy: -63.524 where: short stacking energy: -58.342 Base-Backbone interact. energy: -0.353 local terms energy: -106.695555 where: bonds (distance) C4'-P energy: -25.557 bonds (distance) P-C4' energy: -31.816 flat angles C4'-P-C4' energy: -22.178 flat angles P-C4'-P energy: -21.136 tors. eta vs tors. theta energy: -6.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -651.649066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.649066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.649066 (E_RNA) where: Base-Base interactions energy: -460.901 where: short stacking energy: -181.422 Base-Backbone interact. energy: -0.325 local terms energy: -190.423493 where: bonds (distance) C4'-P energy: -39.478 bonds (distance) P-C4' energy: -42.101 flat angles C4'-P-C4' energy: -40.587 flat angles P-C4'-P energy: -18.207 tors. eta vs tors. theta energy: -50.050 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: 2, replica: 7 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -632.253982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.253982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.253982 (E_RNA) where: Base-Base interactions energy: -436.192 where: short stacking energy: -170.690 Base-Backbone interact. energy: 0.672 local terms energy: -196.734331 where: bonds (distance) C4'-P energy: -40.707 bonds (distance) P-C4' energy: -35.727 flat angles C4'-P-C4' energy: -40.707 flat angles P-C4'-P energy: -27.434 tors. eta vs tors. theta energy: -52.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -593.145081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.145081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.145081 (E_RNA) where: Base-Base interactions energy: -400.634 where: short stacking energy: -179.405 Base-Backbone interact. energy: 0.061 local terms energy: -192.572088 where: bonds (distance) C4'-P energy: -35.725 bonds (distance) P-C4' energy: -39.893 flat angles C4'-P-C4' energy: -40.136 flat angles P-C4'-P energy: -25.208 tors. eta vs tors. theta energy: -51.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -579.047877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.047877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.047877 (E_RNA) where: Base-Base interactions energy: -398.772 where: short stacking energy: -176.169 Base-Backbone interact. energy: 0.666 local terms energy: -180.942043 where: bonds (distance) C4'-P energy: -31.435 bonds (distance) P-C4' energy: -34.630 flat angles C4'-P-C4' energy: -36.914 flat angles P-C4'-P energy: -21.364 tors. eta vs tors. theta energy: -56.600 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: 5, replica: 2 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -534.321342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.321342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.321342 (E_RNA) where: Base-Base interactions energy: -362.014 where: short stacking energy: -152.440 Base-Backbone interact. energy: -2.244 local terms energy: -170.062983 where: bonds (distance) C4'-P energy: -31.247 bonds (distance) P-C4' energy: -35.095 flat angles C4'-P-C4' energy: -37.348 flat angles P-C4'-P energy: -28.228 tors. eta vs tors. theta energy: -38.146 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: 6 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -457.176502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.176502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.176502 (E_RNA) where: Base-Base interactions energy: -298.789 where: short stacking energy: -137.432 Base-Backbone interact. energy: -0.199 local terms energy: -158.188800 where: bonds (distance) C4'-P energy: -35.147 bonds (distance) P-C4' energy: -31.459 flat angles C4'-P-C4' energy: -33.520 flat angles P-C4'-P energy: -21.442 tors. eta vs tors. theta energy: -36.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -365.523520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.523520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.523520 (E_RNA) where: Base-Base interactions energy: -207.422 where: short stacking energy: -106.931 Base-Backbone interact. energy: -2.038 local terms energy: -156.063876 where: bonds (distance) C4'-P energy: -32.016 bonds (distance) P-C4' energy: -38.489 flat angles C4'-P-C4' energy: -41.505 flat angles P-C4'-P energy: -22.704 tors. eta vs tors. theta energy: -21.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -315.024599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.024599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.024599 (E_RNA) where: Base-Base interactions energy: -184.157 where: short stacking energy: -79.021 Base-Backbone interact. energy: 0.275 local terms energy: -131.142756 where: bonds (distance) C4'-P energy: -33.121 bonds (distance) P-C4' energy: -28.958 flat angles C4'-P-C4' energy: -31.933 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: -14.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -395.291748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.291748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.291748 (E_RNA) where: Base-Base interactions energy: -252.776 where: short stacking energy: -115.196 Base-Backbone interact. energy: -1.175 local terms energy: -141.340513 where: bonds (distance) C4'-P energy: -31.201 bonds (distance) P-C4' energy: -26.798 flat angles C4'-P-C4' energy: -37.245 flat angles P-C4'-P energy: -22.213 tors. eta vs tors. theta energy: -23.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -188.308615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.308615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.308615 (E_RNA) where: Base-Base interactions energy: -67.690 where: short stacking energy: -55.426 Base-Backbone interact. energy: -0.185 local terms energy: -120.434074 where: bonds (distance) C4'-P energy: -30.816 bonds (distance) P-C4' energy: -32.278 flat angles C4'-P-C4' energy: -31.347 flat angles P-C4'-P energy: -20.192 tors. eta vs tors. theta energy: -5.800 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: 1, replica: 3 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -659.330681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.330681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.330681 (E_RNA) where: Base-Base interactions energy: -461.919 where: short stacking energy: -191.316 Base-Backbone interact. energy: 2.110 local terms energy: -199.521987 where: bonds (distance) C4'-P energy: -41.333 bonds (distance) P-C4' energy: -43.197 flat angles C4'-P-C4' energy: -36.816 flat angles P-C4'-P energy: -27.604 tors. eta vs tors. theta energy: -50.571 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: 2, replica: 7 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -642.067198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.067198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.067198 (E_RNA) where: Base-Base interactions energy: -440.360 where: short stacking energy: -186.037 Base-Backbone interact. energy: -1.459 local terms energy: -200.247997 where: bonds (distance) C4'-P energy: -36.956 bonds (distance) P-C4' energy: -38.427 flat angles C4'-P-C4' energy: -43.267 flat angles P-C4'-P energy: -22.091 tors. eta vs tors. theta energy: -59.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -592.616295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.616295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.616295 (E_RNA) where: Base-Base interactions energy: -403.488 where: short stacking energy: -174.845 Base-Backbone interact. energy: -1.280 local terms energy: -187.848389 where: bonds (distance) C4'-P energy: -39.226 bonds (distance) P-C4' energy: -33.634 flat angles C4'-P-C4' energy: -42.566 flat angles P-C4'-P energy: -22.984 tors. eta vs tors. theta energy: -49.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -588.290425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.290425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.290425 (E_RNA) where: Base-Base interactions energy: -389.524 where: short stacking energy: -182.039 Base-Backbone interact. energy: -0.054 local terms energy: -198.712365 where: bonds (distance) C4'-P energy: -34.246 bonds (distance) P-C4' energy: -41.267 flat angles C4'-P-C4' energy: -38.854 flat angles P-C4'-P energy: -31.846 tors. eta vs tors. theta energy: -52.499 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: 6 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -485.561358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.561358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.561358 (E_RNA) where: Base-Base interactions energy: -314.897 where: short stacking energy: -139.946 Base-Backbone interact. energy: -0.494 local terms energy: -170.170354 where: bonds (distance) C4'-P energy: -36.104 bonds (distance) P-C4' energy: -35.697 flat angles C4'-P-C4' energy: -40.221 flat angles P-C4'-P energy: -25.055 tors. eta vs tors. theta energy: -33.094 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: 2 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -515.103928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.103928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.103928 (E_RNA) where: Base-Base interactions energy: -350.838 where: short stacking energy: -161.217 Base-Backbone interact. energy: 1.904 local terms energy: -166.170393 where: bonds (distance) C4'-P energy: -26.187 bonds (distance) P-C4' energy: -33.702 flat angles C4'-P-C4' energy: -44.320 flat angles P-C4'-P energy: -21.421 tors. eta vs tors. theta energy: -40.540 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: 8 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -421.802088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.802088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.802088 (E_RNA) where: Base-Base interactions energy: -277.534 where: short stacking energy: -125.684 Base-Backbone interact. energy: -0.045 local terms energy: -144.222572 where: bonds (distance) C4'-P energy: -31.726 bonds (distance) P-C4' energy: -29.312 flat angles C4'-P-C4' energy: -29.078 flat angles P-C4'-P energy: -24.385 tors. eta vs tors. theta energy: -29.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -337.298032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.298032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.298032 (E_RNA) where: Base-Base interactions energy: -196.691 where: short stacking energy: -104.210 Base-Backbone interact. energy: -1.532 local terms energy: -139.075678 where: bonds (distance) C4'-P energy: -30.791 bonds (distance) P-C4' energy: -34.293 flat angles C4'-P-C4' energy: -37.413 flat angles P-C4'-P energy: -21.262 tors. eta vs tors. theta energy: -15.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -382.382061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.382061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.382061 (E_RNA) where: Base-Base interactions energy: -243.525 where: short stacking energy: -110.361 Base-Backbone interact. energy: -0.372 local terms energy: -138.484515 where: bonds (distance) C4'-P energy: -34.694 bonds (distance) P-C4' energy: -36.396 flat angles C4'-P-C4' energy: -29.375 flat angles P-C4'-P energy: -18.648 tors. eta vs tors. theta energy: -19.370 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: 4 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -162.576203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.576203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.576203 (E_RNA) where: Base-Base interactions energy: -58.278 where: short stacking energy: -40.833 Base-Backbone interact. energy: -1.285 local terms energy: -103.013112 where: bonds (distance) C4'-P energy: -32.330 bonds (distance) P-C4' energy: -40.375 flat angles C4'-P-C4' energy: -24.052 flat angles P-C4'-P energy: -4.842 tors. eta vs tors. theta energy: -1.415 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: 3 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -655.842581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.842581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.842581 (E_RNA) where: Base-Base interactions energy: -460.330 where: short stacking energy: -178.781 Base-Backbone interact. energy: 0.184 local terms energy: -195.696201 where: bonds (distance) C4'-P energy: -38.408 bonds (distance) P-C4' energy: -40.107 flat angles C4'-P-C4' energy: -37.726 flat angles P-C4'-P energy: -33.464 tors. eta vs tors. theta energy: -45.990 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: 7 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -640.350497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.350497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.350497 (E_RNA) where: Base-Base interactions energy: -450.448 where: short stacking energy: -189.543 Base-Backbone interact. energy: -0.317 local terms energy: -189.585883 where: bonds (distance) C4'-P energy: -30.046 bonds (distance) P-C4' energy: -34.916 flat angles C4'-P-C4' energy: -41.975 flat angles P-C4'-P energy: -28.686 tors. eta vs tors. theta energy: -53.962 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: 10 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -593.088507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.088507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.088507 (E_RNA) where: Base-Base interactions energy: -404.070 where: short stacking energy: -167.857 Base-Backbone interact. energy: -1.144 local terms energy: -187.874559 where: bonds (distance) C4'-P energy: -31.183 bonds (distance) P-C4' energy: -42.591 flat angles C4'-P-C4' energy: -39.800 flat angles P-C4'-P energy: -23.336 tors. eta vs tors. theta energy: -50.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -560.790972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.790972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.790972 (E_RNA) where: Base-Base interactions energy: -383.226 where: short stacking energy: -166.426 Base-Backbone interact. energy: 0.734 local terms energy: -178.299441 where: bonds (distance) C4'-P energy: -33.590 bonds (distance) P-C4' energy: -38.097 flat angles C4'-P-C4' energy: -37.001 flat angles P-C4'-P energy: -19.761 tors. eta vs tors. theta energy: -49.850 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: 5, replica: 6 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -476.155638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.155638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.155638 (E_RNA) where: Base-Base interactions energy: -316.040 where: short stacking energy: -131.017 Base-Backbone interact. energy: -0.493 local terms energy: -159.622967 where: bonds (distance) C4'-P energy: -34.565 bonds (distance) P-C4' energy: -37.804 flat angles C4'-P-C4' energy: -36.053 flat angles P-C4'-P energy: -22.880 tors. eta vs tors. theta energy: -28.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -519.293539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.293539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.293539 (E_RNA) where: Base-Base interactions energy: -376.465 where: short stacking energy: -150.447 Base-Backbone interact. energy: 0.793 local terms energy: -143.621564 where: bonds (distance) C4'-P energy: -16.644 bonds (distance) P-C4' energy: -29.610 flat angles C4'-P-C4' energy: -33.053 flat angles P-C4'-P energy: -23.618 tors. eta vs tors. theta energy: -40.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -441.718450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.718450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.718450 (E_RNA) where: Base-Base interactions energy: -301.550 where: short stacking energy: -128.883 Base-Backbone interact. energy: 0.194 local terms energy: -140.362447 where: bonds (distance) C4'-P energy: -33.686 bonds (distance) P-C4' energy: -30.582 flat angles C4'-P-C4' energy: -36.380 flat angles P-C4'-P energy: -17.150 tors. eta vs tors. theta energy: -22.564 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: 1 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -335.284988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.284988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.284988 (E_RNA) where: Base-Base interactions energy: -193.412 where: short stacking energy: -96.672 Base-Backbone interact. energy: -1.028 local terms energy: -140.844902 where: bonds (distance) C4'-P energy: -33.499 bonds (distance) P-C4' energy: -34.472 flat angles C4'-P-C4' energy: -33.325 flat angles P-C4'-P energy: -23.633 tors. eta vs tors. theta energy: -15.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -293.523638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.523638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.523638 (E_RNA) where: Base-Base interactions energy: -181.197 where: short stacking energy: -98.060 Base-Backbone interact. energy: -0.293 local terms energy: -112.033972 where: bonds (distance) C4'-P energy: -31.406 bonds (distance) P-C4' energy: -29.255 flat angles C4'-P-C4' energy: -19.033 flat angles P-C4'-P energy: -18.746 tors. eta vs tors. theta energy: -13.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -172.999582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.999582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.999582 (E_RNA) where: Base-Base interactions energy: -60.139 where: short stacking energy: -51.097 Base-Backbone interact. energy: -0.911 local terms energy: -111.949783 where: bonds (distance) C4'-P energy: -34.784 bonds (distance) P-C4' energy: -37.244 flat angles C4'-P-C4' energy: -27.454 flat angles P-C4'-P energy: -17.167 tors. eta vs tors. theta energy: 4.699 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: 3 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -645.014503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.014503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.014503 (E_RNA) where: Base-Base interactions energy: -452.552 where: short stacking energy: -182.235 Base-Backbone interact. energy: -0.421 local terms energy: -192.041847 where: bonds (distance) C4'-P energy: -31.710 bonds (distance) P-C4' energy: -38.520 flat angles C4'-P-C4' energy: -41.689 flat angles P-C4'-P energy: -28.529 tors. eta vs tors. theta energy: -51.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -620.043360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.043360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.043360 (E_RNA) where: Base-Base interactions energy: -427.847 where: short stacking energy: -179.999 Base-Backbone interact. energy: -1.697 local terms energy: -190.499601 where: bonds (distance) C4'-P energy: -34.469 bonds (distance) P-C4' energy: -39.126 flat angles C4'-P-C4' energy: -37.230 flat angles P-C4'-P energy: -24.301 tors. eta vs tors. theta energy: -55.373 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: 344 Temperature: 1.000000 Total energy: -590.842981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.842981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.842981 (E_RNA) where: Base-Base interactions energy: -389.747 where: short stacking energy: -182.499 Base-Backbone interact. energy: -1.182 local terms energy: -199.914350 where: bonds (distance) C4'-P energy: -32.607 bonds (distance) P-C4' energy: -40.177 flat angles C4'-P-C4' energy: -41.445 flat angles P-C4'-P energy: -30.417 tors. eta vs tors. theta energy: -55.269 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: 10 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -589.094241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.094241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.094241 (E_RNA) where: Base-Base interactions energy: -410.758 where: short stacking energy: -181.621 Base-Backbone interact. energy: 0.251 local terms energy: -178.587356 where: bonds (distance) C4'-P energy: -21.430 bonds (distance) P-C4' energy: -31.067 flat angles C4'-P-C4' energy: -46.349 flat angles P-C4'-P energy: -25.653 tors. eta vs tors. theta energy: -54.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -554.322170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.322170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.322170 (E_RNA) where: Base-Base interactions energy: -374.603 where: short stacking energy: -153.413 Base-Backbone interact. energy: -2.016 local terms energy: -177.703229 where: bonds (distance) C4'-P energy: -35.535 bonds (distance) P-C4' energy: -36.784 flat angles C4'-P-C4' energy: -37.530 flat angles P-C4'-P energy: -27.016 tors. eta vs tors. theta energy: -40.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -469.775844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.775844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.775844 (E_RNA) where: Base-Base interactions energy: -309.161 where: short stacking energy: -142.276 Base-Backbone interact. energy: -0.327 local terms energy: -160.287482 where: bonds (distance) C4'-P energy: -30.868 bonds (distance) P-C4' energy: -35.784 flat angles C4'-P-C4' energy: -41.258 flat angles P-C4'-P energy: -21.857 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: 7, replica: 8 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -418.875212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.875212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.875212 (E_RNA) where: Base-Base interactions energy: -278.675 where: short stacking energy: -131.912 Base-Backbone interact. energy: -0.662 local terms energy: -139.538579 where: bonds (distance) C4'-P energy: -28.814 bonds (distance) P-C4' energy: -22.699 flat angles C4'-P-C4' energy: -35.759 flat angles P-C4'-P energy: -28.972 tors. eta vs tors. theta energy: -23.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -333.740191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.740191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.740191 (E_RNA) where: Base-Base interactions energy: -201.197 where: short stacking energy: -96.909 Base-Backbone interact. energy: 0.586 local terms energy: -133.129452 where: bonds (distance) C4'-P energy: -28.197 bonds (distance) P-C4' energy: -38.354 flat angles C4'-P-C4' energy: -40.469 flat angles P-C4'-P energy: -17.943 tors. eta vs tors. theta energy: -8.167 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: 9, replica: 9 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -322.151454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.151454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.151454 (E_RNA) where: Base-Base interactions energy: -201.129 where: short stacking energy: -101.536 Base-Backbone interact. energy: 3.038 local terms energy: -124.060520 where: bonds (distance) C4'-P energy: -31.422 bonds (distance) P-C4' energy: -32.874 flat angles C4'-P-C4' energy: -25.657 flat angles P-C4'-P energy: -12.701 tors. eta vs tors. theta energy: -21.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -176.069675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.069675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.069675 (E_RNA) where: Base-Base interactions energy: -57.548 where: short stacking energy: -51.702 Base-Backbone interact. energy: -1.038 local terms energy: -117.483194 where: bonds (distance) C4'-P energy: -29.444 bonds (distance) P-C4' energy: -39.146 flat angles C4'-P-C4' energy: -29.996 flat angles P-C4'-P energy: -12.418 tors. eta vs tors. theta energy: -6.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -644.654033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.654033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.654033 (E_RNA) where: Base-Base interactions energy: -443.252 where: short stacking energy: -192.015 Base-Backbone interact. energy: -0.671 local terms energy: -200.730802 where: bonds (distance) C4'-P energy: -37.584 bonds (distance) P-C4' energy: -40.374 flat angles C4'-P-C4' energy: -39.626 flat angles P-C4'-P energy: -27.250 tors. eta vs tors. theta energy: -55.897 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: 7 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -627.071963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.071963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.071963 (E_RNA) where: Base-Base interactions energy: -429.392 where: short stacking energy: -174.967 Base-Backbone interact. energy: -1.964 local terms energy: -195.715269 where: bonds (distance) C4'-P energy: -34.238 bonds (distance) P-C4' energy: -37.742 flat angles C4'-P-C4' energy: -39.378 flat angles P-C4'-P energy: -28.542 tors. eta vs tors. theta energy: -55.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -584.350206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.350206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.350206 (E_RNA) where: Base-Base interactions energy: -396.334 where: short stacking energy: -177.206 Base-Backbone interact. energy: -0.026 local terms energy: -187.990186 where: bonds (distance) C4'-P energy: -40.350 bonds (distance) P-C4' energy: -26.997 flat angles C4'-P-C4' energy: -39.979 flat angles P-C4'-P energy: -25.786 tors. eta vs tors. theta energy: -54.879 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: 10 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -582.366061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.366061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.366061 (E_RNA) where: Base-Base interactions energy: -385.812 where: short stacking energy: -161.697 Base-Backbone interact. energy: -0.865 local terms energy: -195.689237 where: bonds (distance) C4'-P energy: -33.368 bonds (distance) P-C4' energy: -44.683 flat angles C4'-P-C4' energy: -39.614 flat angles P-C4'-P energy: -30.428 tors. eta vs tors. theta energy: -47.595 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: 5, replica: 2 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -560.004684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.004684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.004684 (E_RNA) where: Base-Base interactions energy: -383.595 where: short stacking energy: -153.465 Base-Backbone interact. energy: -1.499 local terms energy: -174.910605 where: bonds (distance) C4'-P energy: -33.593 bonds (distance) P-C4' energy: -31.332 flat angles C4'-P-C4' energy: -36.012 flat angles P-C4'-P energy: -28.110 tors. eta vs tors. theta energy: -45.863 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: 6 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -455.685281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.685281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.685281 (E_RNA) where: Base-Base interactions energy: -290.316 where: short stacking energy: -117.472 Base-Backbone interact. energy: -0.663 local terms energy: -164.706102 where: bonds (distance) C4'-P energy: -34.698 bonds (distance) P-C4' energy: -35.748 flat angles C4'-P-C4' energy: -35.514 flat angles P-C4'-P energy: -30.611 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: 7, replica: 8 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -395.702022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.702022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.702022 (E_RNA) where: Base-Base interactions energy: -251.082 where: short stacking energy: -124.730 Base-Backbone interact. energy: 0.559 local terms energy: -145.179156 where: bonds (distance) C4'-P energy: -32.700 bonds (distance) P-C4' energy: -30.122 flat angles C4'-P-C4' energy: -34.169 flat angles P-C4'-P energy: -22.263 tors. eta vs tors. theta energy: -25.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -326.559617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.559617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.559617 (E_RNA) where: Base-Base interactions energy: -197.281 where: short stacking energy: -99.375 Base-Backbone interact. energy: -0.417 local terms energy: -128.861919 where: bonds (distance) C4'-P energy: -28.515 bonds (distance) P-C4' energy: -31.811 flat angles C4'-P-C4' energy: -34.709 flat angles P-C4'-P energy: -15.941 tors. eta vs tors. theta energy: -17.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -333.120211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.120211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.120211 (E_RNA) where: Base-Base interactions energy: -191.367 where: short stacking energy: -106.331 Base-Backbone interact. energy: 0.689 local terms energy: -142.442583 where: bonds (distance) C4'-P energy: -33.774 bonds (distance) P-C4' energy: -32.263 flat angles C4'-P-C4' energy: -27.634 flat angles P-C4'-P energy: -21.841 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: 10, replica: 4 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -171.871218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.871218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.871218 (E_RNA) where: Base-Base interactions energy: -61.074 where: short stacking energy: -53.260 Base-Backbone interact. energy: -0.649 local terms energy: -110.148413 where: bonds (distance) C4'-P energy: -31.654 bonds (distance) P-C4' energy: -35.584 flat angles C4'-P-C4' energy: -27.787 flat angles P-C4'-P energy: -10.904 tors. eta vs tors. theta energy: -4.220 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: 3 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -641.785147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.785147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.785147 (E_RNA) where: Base-Base interactions energy: -453.407 where: short stacking energy: -181.432 Base-Backbone interact. energy: -1.060 local terms energy: -187.317468 where: bonds (distance) C4'-P energy: -38.764 bonds (distance) P-C4' energy: -38.005 flat angles C4'-P-C4' energy: -37.082 flat angles P-C4'-P energy: -24.623 tors. eta vs tors. theta energy: -48.843 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: 7 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -630.245304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.245304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.245304 (E_RNA) where: Base-Base interactions energy: -436.979 where: short stacking energy: -191.086 Base-Backbone interact. energy: -0.112 local terms energy: -193.154172 where: bonds (distance) C4'-P energy: -28.290 bonds (distance) P-C4' energy: -41.173 flat angles C4'-P-C4' energy: -42.869 flat angles P-C4'-P energy: -21.375 tors. eta vs tors. theta energy: -59.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -601.256538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.256538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.256538 (E_RNA) where: Base-Base interactions energy: -409.696 where: short stacking energy: -168.647 Base-Backbone interact. energy: 1.809 local terms energy: -193.369101 where: bonds (distance) C4'-P energy: -41.170 bonds (distance) P-C4' energy: -30.031 flat angles C4'-P-C4' energy: -43.574 flat angles P-C4'-P energy: -23.493 tors. eta vs tors. theta energy: -55.101 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: 10 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -567.383396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.383396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.383396 (E_RNA) where: Base-Base interactions energy: -391.491 where: short stacking energy: -165.610 Base-Backbone interact. energy: -0.413 local terms energy: -175.479569 where: bonds (distance) C4'-P energy: -29.830 bonds (distance) P-C4' energy: -33.671 flat angles C4'-P-C4' energy: -38.407 flat angles P-C4'-P energy: -20.583 tors. eta vs tors. theta energy: -52.988 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: 2 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -567.031485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.031485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.031485 (E_RNA) where: Base-Base interactions energy: -399.307 where: short stacking energy: -161.813 Base-Backbone interact. energy: 0.675 local terms energy: -168.399744 where: bonds (distance) C4'-P energy: -35.045 bonds (distance) P-C4' energy: -32.137 flat angles C4'-P-C4' energy: -36.869 flat angles P-C4'-P energy: -25.190 tors. eta vs tors. theta energy: -39.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -445.437175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.437175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.437175 (E_RNA) where: Base-Base interactions energy: -278.539 where: short stacking energy: -115.664 Base-Backbone interact. energy: -1.427 local terms energy: -165.471355 where: bonds (distance) C4'-P energy: -41.714 bonds (distance) P-C4' energy: -39.799 flat angles C4'-P-C4' energy: -30.264 flat angles P-C4'-P energy: -22.804 tors. eta vs tors. theta energy: -30.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -365.958105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.958105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.958105 (E_RNA) where: Base-Base interactions energy: -224.489 where: short stacking energy: -89.923 Base-Backbone interact. energy: -2.312 local terms energy: -139.157791 where: bonds (distance) C4'-P energy: -33.641 bonds (distance) P-C4' energy: -29.868 flat angles C4'-P-C4' energy: -31.441 flat angles P-C4'-P energy: -25.909 tors. eta vs tors. theta energy: -18.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -382.176885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.176885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.176885 (E_RNA) where: Base-Base interactions energy: -233.516 where: short stacking energy: -96.823 Base-Backbone interact. energy: -0.264 local terms energy: -148.397138 where: bonds (distance) C4'-P energy: -39.931 bonds (distance) P-C4' energy: -28.656 flat angles C4'-P-C4' energy: -37.729 flat angles P-C4'-P energy: -25.345 tors. eta vs tors. theta energy: -16.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -183.856111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.856111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.856111 (E_RNA) where: Base-Base interactions energy: -68.119 where: short stacking energy: -67.101 Base-Backbone interact. energy: -1.135 local terms energy: -114.602495 where: bonds (distance) C4'-P energy: -29.123 bonds (distance) P-C4' energy: -35.132 flat angles C4'-P-C4' energy: -27.366 flat angles P-C4'-P energy: -21.344 tors. eta vs tors. theta energy: -1.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -309.924827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.924827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.924827 (E_RNA) where: Base-Base interactions energy: -183.160 where: short stacking energy: -75.739 Base-Backbone interact. energy: -2.746 local terms energy: -124.018928 where: bonds (distance) C4'-P energy: -30.342 bonds (distance) P-C4' energy: -33.235 flat angles C4'-P-C4' energy: -30.388 flat angles P-C4'-P energy: -17.028 tors. eta vs tors. theta energy: -13.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -648.975089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.975089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.975089 (E_RNA) where: Base-Base interactions energy: -450.263 where: short stacking energy: -189.417 Base-Backbone interact. energy: -1.309 local terms energy: -197.402640 where: bonds (distance) C4'-P energy: -42.423 bonds (distance) P-C4' energy: -39.087 flat angles C4'-P-C4' energy: -39.451 flat angles P-C4'-P energy: -27.030 tors. eta vs tors. theta energy: -49.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -618.249210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.249210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.249210 (E_RNA) where: Base-Base interactions energy: -410.403 where: short stacking energy: -189.415 Base-Backbone interact. energy: -0.514 local terms energy: -207.331858 where: bonds (distance) C4'-P energy: -35.584 bonds (distance) P-C4' energy: -39.264 flat angles C4'-P-C4' energy: -43.797 flat angles P-C4'-P energy: -29.659 tors. eta vs tors. theta energy: -59.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -613.780143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.780143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.780143 (E_RNA) where: Base-Base interactions energy: -409.581 where: short stacking energy: -177.570 Base-Backbone interact. energy: 0.755 local terms energy: -204.953248 where: bonds (distance) C4'-P energy: -32.450 bonds (distance) P-C4' energy: -37.812 flat angles C4'-P-C4' energy: -40.436 flat angles P-C4'-P energy: -36.684 tors. eta vs tors. theta energy: -57.572 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: 347 Temperature: 1.050000 Total energy: -594.183523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.183523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.183523 (E_RNA) where: Base-Base interactions energy: -401.280 where: short stacking energy: -174.649 Base-Backbone interact. energy: -1.469 local terms energy: -191.435049 where: bonds (distance) C4'-P energy: -32.804 bonds (distance) P-C4' energy: -38.022 flat angles C4'-P-C4' energy: -40.159 flat angles P-C4'-P energy: -27.224 tors. eta vs tors. theta energy: -53.225 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: 5, replica: 10 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -564.987191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.987191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.987191 (E_RNA) where: Base-Base interactions energy: -381.031 where: short stacking energy: -171.258 Base-Backbone interact. energy: -0.501 local terms energy: -183.454678 where: bonds (distance) C4'-P energy: -28.402 bonds (distance) P-C4' energy: -31.871 flat angles C4'-P-C4' energy: -40.840 flat angles P-C4'-P energy: -27.164 tors. eta vs tors. theta energy: -55.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -467.995496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.995496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.995496 (E_RNA) where: Base-Base interactions energy: -308.574 where: short stacking energy: -143.221 Base-Backbone interact. energy: -1.269 local terms energy: -158.152780 where: bonds (distance) C4'-P energy: -20.962 bonds (distance) P-C4' energy: -37.810 flat angles C4'-P-C4' energy: -36.756 flat angles P-C4'-P energy: -28.619 tors. eta vs tors. theta energy: -34.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -350.919122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.919122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.919122 (E_RNA) where: Base-Base interactions energy: -208.266 where: short stacking energy: -90.909 Base-Backbone interact. energy: -0.438 local terms energy: -142.215287 where: bonds (distance) C4'-P energy: -34.520 bonds (distance) P-C4' energy: -27.691 flat angles C4'-P-C4' energy: -41.368 flat angles P-C4'-P energy: -21.166 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: 8, replica: 8 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -391.034477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.034477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.034477 (E_RNA) where: Base-Base interactions energy: -236.842 where: short stacking energy: -121.781 Base-Backbone interact. energy: -0.639 local terms energy: -153.552793 where: bonds (distance) C4'-P energy: -33.884 bonds (distance) P-C4' energy: -41.710 flat angles C4'-P-C4' energy: -26.880 flat angles P-C4'-P energy: -16.139 tors. eta vs tors. theta energy: -34.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -200.725499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.725499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.725499 (E_RNA) where: Base-Base interactions energy: -105.502 where: short stacking energy: -67.678 Base-Backbone interact. energy: 2.057 local terms energy: -97.279864 where: bonds (distance) C4'-P energy: -32.538 bonds (distance) P-C4' energy: -29.979 flat angles C4'-P-C4' energy: -24.178 flat angles P-C4'-P energy: -9.419 tors. eta vs tors. theta energy: -1.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -285.017669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.017669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.017669 (E_RNA) where: Base-Base interactions energy: -158.976 where: short stacking energy: -73.270 Base-Backbone interact. energy: 2.453 local terms energy: -128.494578 where: bonds (distance) C4'-P energy: -20.760 bonds (distance) P-C4' energy: -36.178 flat angles C4'-P-C4' energy: -35.516 flat angles P-C4'-P energy: -20.451 tors. eta vs tors. theta energy: -15.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -656.381707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.381707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.381707 (E_RNA) where: Base-Base interactions energy: -459.902 where: short stacking energy: -193.327 Base-Backbone interact. energy: -0.966 local terms energy: -195.513042 where: bonds (distance) C4'-P energy: -36.224 bonds (distance) P-C4' energy: -33.859 flat angles C4'-P-C4' energy: -43.294 flat angles P-C4'-P energy: -29.770 tors. eta vs tors. theta energy: -52.366 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: 5 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -606.792589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.792589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.792589 (E_RNA) where: Base-Base interactions energy: -403.889 where: short stacking energy: -183.712 Base-Backbone interact. energy: -0.390 local terms energy: -202.513986 where: bonds (distance) C4'-P energy: -36.206 bonds (distance) P-C4' energy: -37.177 flat angles C4'-P-C4' energy: -43.066 flat angles P-C4'-P energy: -30.065 tors. eta vs tors. theta energy: -56.001 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: 2 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -597.939650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.939650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.939650 (E_RNA) where: Base-Base interactions energy: -422.628 where: short stacking energy: -157.865 Base-Backbone interact. energy: -1.022 local terms energy: -174.289276 where: bonds (distance) C4'-P energy: -32.294 bonds (distance) P-C4' energy: -31.340 flat angles C4'-P-C4' energy: -43.793 flat angles P-C4'-P energy: -23.342 tors. eta vs tors. theta energy: -43.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -579.336542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.336542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.336542 (E_RNA) where: Base-Base interactions energy: -405.448 where: short stacking energy: -172.106 Base-Backbone interact. energy: -0.284 local terms energy: -173.604687 where: bonds (distance) C4'-P energy: -30.446 bonds (distance) P-C4' energy: -31.653 flat angles C4'-P-C4' energy: -39.762 flat angles P-C4'-P energy: -22.572 tors. eta vs tors. theta energy: -49.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -588.118044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.118044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.118044 (E_RNA) where: Base-Base interactions energy: -402.758 where: short stacking energy: -173.175 Base-Backbone interact. energy: 0.181 local terms energy: -185.541011 where: bonds (distance) C4'-P energy: -32.309 bonds (distance) P-C4' energy: -37.823 flat angles C4'-P-C4' energy: -30.903 flat angles P-C4'-P energy: -30.000 tors. eta vs tors. theta energy: -54.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -461.263362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.263362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.263362 (E_RNA) where: Base-Base interactions energy: -299.527 where: short stacking energy: -131.183 Base-Backbone interact. energy: 1.163 local terms energy: -162.899202 where: bonds (distance) C4'-P energy: -26.867 bonds (distance) P-C4' energy: -42.026 flat angles C4'-P-C4' energy: -36.672 flat angles P-C4'-P energy: -27.131 tors. eta vs tors. theta energy: -30.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -391.313685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.313685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.313685 (E_RNA) where: Base-Base interactions energy: -243.391 where: short stacking energy: -119.328 Base-Backbone interact. energy: -1.052 local terms energy: -146.870877 where: bonds (distance) C4'-P energy: -32.787 bonds (distance) P-C4' energy: -36.989 flat angles C4'-P-C4' energy: -30.773 flat angles P-C4'-P energy: -11.855 tors. eta vs tors. theta energy: -34.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -370.487433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.487433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.487433 (E_RNA) where: Base-Base interactions energy: -236.075 where: short stacking energy: -99.954 Base-Backbone interact. energy: -0.779 local terms energy: -133.633742 where: bonds (distance) C4'-P energy: -33.016 bonds (distance) P-C4' energy: -29.876 flat angles C4'-P-C4' energy: -22.545 flat angles P-C4'-P energy: -21.306 tors. eta vs tors. theta energy: -26.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -294.918267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.918267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.918267 (E_RNA) where: Base-Base interactions energy: -192.940 where: short stacking energy: -70.863 Base-Backbone interact. energy: -0.857 local terms energy: -101.120938 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -30.790 flat angles C4'-P-C4' energy: -16.787 flat angles P-C4'-P energy: -17.363 tors. eta vs tors. theta energy: -9.516 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: 10, replica: 4 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -174.040591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.040591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.040591 (E_RNA) where: Base-Base interactions energy: -59.728 where: short stacking energy: -50.284 Base-Backbone interact. energy: -0.077 local terms energy: -114.235501 where: bonds (distance) C4'-P energy: -28.526 bonds (distance) P-C4' energy: -34.706 flat angles C4'-P-C4' energy: -32.253 flat angles P-C4'-P energy: -23.980 tors. eta vs tors. theta energy: 5.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -653.540167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.540167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.540167 (E_RNA) where: Base-Base interactions energy: -461.692 where: short stacking energy: -186.776 Base-Backbone interact. energy: -1.684 local terms energy: -190.164626 where: bonds (distance) C4'-P energy: -32.069 bonds (distance) P-C4' energy: -32.353 flat angles C4'-P-C4' energy: -43.726 flat angles P-C4'-P energy: -28.286 tors. eta vs tors. theta energy: -53.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -615.660616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.660616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.660616 (E_RNA) where: Base-Base interactions energy: -425.318 where: short stacking energy: -163.844 Base-Backbone interact. energy: -3.062 local terms energy: -187.280270 where: bonds (distance) C4'-P energy: -35.362 bonds (distance) P-C4' energy: -38.914 flat angles C4'-P-C4' energy: -38.864 flat angles P-C4'-P energy: -23.819 tors. eta vs tors. theta energy: -50.322 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: 5 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -594.752720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.752720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.752720 (E_RNA) where: Base-Base interactions energy: -398.959 where: short stacking energy: -173.327 Base-Backbone interact. energy: -0.757 local terms energy: -195.036194 where: bonds (distance) C4'-P energy: -44.680 bonds (distance) P-C4' energy: -30.438 flat angles C4'-P-C4' energy: -36.722 flat angles P-C4'-P energy: -30.427 tors. eta vs tors. theta energy: -52.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -594.296741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.296741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.296741 (E_RNA) where: Base-Base interactions energy: -398.483 where: short stacking energy: -175.264 Base-Backbone interact. energy: -0.290 local terms energy: -195.523559 where: bonds (distance) C4'-P energy: -35.682 bonds (distance) P-C4' energy: -38.199 flat angles C4'-P-C4' energy: -43.191 flat angles P-C4'-P energy: -26.640 tors. eta vs tors. theta energy: -51.811 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: 7 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -571.813455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.813455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.813455 (E_RNA) where: Base-Base interactions energy: -403.710 where: short stacking energy: -165.523 Base-Backbone interact. energy: -0.839 local terms energy: -167.264280 where: bonds (distance) C4'-P energy: -28.293 bonds (distance) P-C4' energy: -29.441 flat angles C4'-P-C4' energy: -35.890 flat angles P-C4'-P energy: -26.606 tors. eta vs tors. theta energy: -47.035 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: 6 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -449.943604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.943604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.943604 (E_RNA) where: Base-Base interactions energy: -296.058 where: short stacking energy: -125.093 Base-Backbone interact. energy: 0.184 local terms energy: -154.068922 where: bonds (distance) C4'-P energy: -33.666 bonds (distance) P-C4' energy: -41.026 flat angles C4'-P-C4' energy: -34.879 flat angles P-C4'-P energy: -22.110 tors. eta vs tors. theta energy: -22.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -423.205630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.205630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.205630 (E_RNA) where: Base-Base interactions energy: -269.191 where: short stacking energy: -137.517 Base-Backbone interact. energy: -0.646 local terms energy: -153.368979 where: bonds (distance) C4'-P energy: -28.720 bonds (distance) P-C4' energy: -32.857 flat angles C4'-P-C4' energy: -35.900 flat angles P-C4'-P energy: -18.655 tors. eta vs tors. theta energy: -37.238 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: 8 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -365.642654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.642654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.642654 (E_RNA) where: Base-Base interactions energy: -231.448 where: short stacking energy: -112.976 Base-Backbone interact. energy: -0.336 local terms energy: -133.858826 where: bonds (distance) C4'-P energy: -33.042 bonds (distance) P-C4' energy: -28.575 flat angles C4'-P-C4' energy: -33.722 flat angles P-C4'-P energy: -22.268 tors. eta vs tors. theta energy: -16.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -274.939164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.939164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.939164 (E_RNA) where: Base-Base interactions energy: -148.645 where: short stacking energy: -63.715 Base-Backbone interact. energy: -2.361 local terms energy: -123.933194 where: bonds (distance) C4'-P energy: -35.613 bonds (distance) P-C4' energy: -29.669 flat angles C4'-P-C4' energy: -30.664 flat angles P-C4'-P energy: -24.675 tors. eta vs tors. theta energy: -3.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -173.448475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.448475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.448475 (E_RNA) where: Base-Base interactions energy: -65.307 where: short stacking energy: -55.661 Base-Backbone interact. energy: -1.554 local terms energy: -106.586974 where: bonds (distance) C4'-P energy: -35.602 bonds (distance) P-C4' energy: -27.998 flat angles C4'-P-C4' energy: -27.602 flat angles P-C4'-P energy: -10.952 tors. eta vs tors. theta energy: -4.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -640.668718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.668718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.668718 (E_RNA) where: Base-Base interactions energy: -451.564 where: short stacking energy: -182.442 Base-Backbone interact. energy: -0.196 local terms energy: -188.908132 where: bonds (distance) C4'-P energy: -33.795 bonds (distance) P-C4' energy: -40.182 flat angles C4'-P-C4' energy: -37.984 flat angles P-C4'-P energy: -27.535 tors. eta vs tors. theta energy: -49.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -621.917902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.917902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.917902 (E_RNA) where: Base-Base interactions energy: -434.010 where: short stacking energy: -161.210 Base-Backbone interact. energy: -1.599 local terms energy: -186.308982 where: bonds (distance) C4'-P energy: -32.749 bonds (distance) P-C4' energy: -34.144 flat angles C4'-P-C4' energy: -39.353 flat angles P-C4'-P energy: -31.419 tors. eta vs tors. theta energy: -48.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -620.227520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.227520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.227520 (E_RNA) where: Base-Base interactions energy: -417.809 where: short stacking energy: -185.139 Base-Backbone interact. energy: -1.455 local terms energy: -200.964409 where: bonds (distance) C4'-P energy: -37.182 bonds (distance) P-C4' energy: -35.975 flat angles C4'-P-C4' energy: -46.063 flat angles P-C4'-P energy: -26.451 tors. eta vs tors. theta energy: -55.294 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: 4, replica: 5 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -571.571717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.571717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.571717 (E_RNA) where: Base-Base interactions energy: -417.414 where: short stacking energy: -177.675 Base-Backbone interact. energy: 0.099 local terms energy: -154.256803 where: bonds (distance) C4'-P energy: -27.065 bonds (distance) P-C4' energy: -23.105 flat angles C4'-P-C4' energy: -32.091 flat angles P-C4'-P energy: -24.989 tors. eta vs tors. theta energy: -47.006 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: 7 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -557.935431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.935431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.935431 (E_RNA) where: Base-Base interactions energy: -369.219 where: short stacking energy: -156.087 Base-Backbone interact. energy: -0.281 local terms energy: -188.435404 where: bonds (distance) C4'-P energy: -37.977 bonds (distance) P-C4' energy: -33.606 flat angles C4'-P-C4' energy: -41.641 flat angles P-C4'-P energy: -29.546 tors. eta vs tors. theta energy: -45.666 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: 350 Temperature: 1.150000 Total energy: -443.551225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.551225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.551225 (E_RNA) where: Base-Base interactions energy: -304.776 where: short stacking energy: -121.791 Base-Backbone interact. energy: -0.923 local terms energy: -137.852238 where: bonds (distance) C4'-P energy: -29.291 bonds (distance) P-C4' energy: -33.375 flat angles C4'-P-C4' energy: -27.310 flat angles P-C4'-P energy: -22.012 tors. eta vs tors. theta energy: -25.864 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: 8 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -407.762668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.762668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.762668 (E_RNA) where: Base-Base interactions energy: -267.018 where: short stacking energy: -116.147 Base-Backbone interact. energy: -0.496 local terms energy: -140.249165 where: bonds (distance) C4'-P energy: -22.423 bonds (distance) P-C4' energy: -42.467 flat angles C4'-P-C4' energy: -35.473 flat angles P-C4'-P energy: -20.101 tors. eta vs tors. theta energy: -19.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -342.105763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.105763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.105763 (E_RNA) where: Base-Base interactions energy: -205.430 where: short stacking energy: -90.748 Base-Backbone interact. energy: -0.820 local terms energy: -135.856225 where: bonds (distance) C4'-P energy: -32.623 bonds (distance) P-C4' energy: -32.117 flat angles C4'-P-C4' energy: -27.493 flat angles P-C4'-P energy: -23.264 tors. eta vs tors. theta energy: -20.360 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: 350 Temperature: 1.300000 Total energy: -304.554387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.554387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.554387 (E_RNA) where: Base-Base interactions energy: -189.337 where: short stacking energy: -81.835 Base-Backbone interact. energy: 0.334 local terms energy: -115.551999 where: bonds (distance) C4'-P energy: -26.747 bonds (distance) P-C4' energy: -31.982 flat angles C4'-P-C4' energy: -29.286 flat angles P-C4'-P energy: -16.809 tors. eta vs tors. theta energy: -10.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -156.898294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.898294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.898294 (E_RNA) where: Base-Base interactions energy: -49.203 where: short stacking energy: -44.851 Base-Backbone interact. energy: 1.547 local terms energy: -109.242422 where: bonds (distance) C4'-P energy: -30.545 bonds (distance) P-C4' energy: -36.663 flat angles C4'-P-C4' energy: -30.086 flat angles P-C4'-P energy: -14.320 tors. eta vs tors. theta energy: 2.372 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: 3 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -651.643128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.643128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.643128 (E_RNA) where: Base-Base interactions energy: -456.046 where: short stacking energy: -183.485 Base-Backbone interact. energy: -0.809 local terms energy: -194.788144 where: bonds (distance) C4'-P energy: -30.124 bonds (distance) P-C4' energy: -39.915 flat angles C4'-P-C4' energy: -40.627 flat angles P-C4'-P energy: -35.206 tors. eta vs tors. theta energy: -48.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -621.728218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.728218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.728218 (E_RNA) where: Base-Base interactions energy: -421.257 where: short stacking energy: -186.116 Base-Backbone interact. energy: -0.072 local terms energy: -200.399720 where: bonds (distance) C4'-P energy: -34.787 bonds (distance) P-C4' energy: -40.795 flat angles C4'-P-C4' energy: -41.012 flat angles P-C4'-P energy: -32.924 tors. eta vs tors. theta energy: -50.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -592.915963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.915963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.915963 (E_RNA) where: Base-Base interactions energy: -407.437 where: short stacking energy: -165.397 Base-Backbone interact. energy: -0.994 local terms energy: -184.485688 where: bonds (distance) C4'-P energy: -37.721 bonds (distance) P-C4' energy: -33.184 flat angles C4'-P-C4' energy: -41.758 flat angles P-C4'-P energy: -26.433 tors. eta vs tors. theta energy: -45.389 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: 7 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -566.776396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.776396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.776396 (E_RNA) where: Base-Base interactions energy: -385.654 where: short stacking energy: -156.713 Base-Backbone interact. energy: -2.179 local terms energy: -178.944028 where: bonds (distance) C4'-P energy: -36.430 bonds (distance) P-C4' energy: -38.704 flat angles C4'-P-C4' energy: -34.688 flat angles P-C4'-P energy: -21.444 tors. eta vs tors. theta energy: -47.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -565.010710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.010710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.010710 (E_RNA) where: Base-Base interactions energy: -383.545 where: short stacking energy: -156.057 Base-Backbone interact. energy: -0.472 local terms energy: -180.993064 where: bonds (distance) C4'-P energy: -32.562 bonds (distance) P-C4' energy: -38.077 flat angles C4'-P-C4' energy: -34.431 flat angles P-C4'-P energy: -34.170 tors. eta vs tors. theta energy: -41.754 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: 6 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -457.704165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.704165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.704165 (E_RNA) where: Base-Base interactions energy: -304.938 where: short stacking energy: -123.743 Base-Backbone interact. energy: -1.228 local terms energy: -151.537573 where: bonds (distance) C4'-P energy: -32.811 bonds (distance) P-C4' energy: -38.620 flat angles C4'-P-C4' energy: -38.072 flat angles P-C4'-P energy: -13.399 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: 7, replica: 8 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -446.703099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.703099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.703099 (E_RNA) where: Base-Base interactions energy: -288.162 where: short stacking energy: -143.226 Base-Backbone interact. energy: -0.025 local terms energy: -158.516325 where: bonds (distance) C4'-P energy: -29.673 bonds (distance) P-C4' energy: -33.967 flat angles C4'-P-C4' energy: -32.258 flat angles P-C4'-P energy: -25.570 tors. eta vs tors. theta energy: -37.048 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: 1 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -360.149726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.149726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.149726 (E_RNA) where: Base-Base interactions energy: -222.627 where: short stacking energy: -116.185 Base-Backbone interact. energy: -0.899 local terms energy: -136.623809 where: bonds (distance) C4'-P energy: -21.649 bonds (distance) P-C4' energy: -36.552 flat angles C4'-P-C4' energy: -29.875 flat angles P-C4'-P energy: -20.531 tors. eta vs tors. theta energy: -28.017 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: 351 Temperature: 1.300000 Total energy: -244.493570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.493570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.493570 (E_RNA) where: Base-Base interactions energy: -124.522 where: short stacking energy: -59.649 Base-Backbone interact. energy: 0.269 local terms energy: -120.240030 where: bonds (distance) C4'-P energy: -32.231 bonds (distance) P-C4' energy: -29.400 flat angles C4'-P-C4' energy: -28.756 flat angles P-C4'-P energy: -18.943 tors. eta vs tors. theta energy: -10.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -175.207281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.207281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.207281 (E_RNA) where: Base-Base interactions energy: -57.265 where: short stacking energy: -54.842 Base-Backbone interact. energy: -0.685 local terms energy: -117.256931 where: bonds (distance) C4'-P energy: -31.173 bonds (distance) P-C4' energy: -31.341 flat angles C4'-P-C4' energy: -32.026 flat angles P-C4'-P energy: -19.241 tors. eta vs tors. theta energy: -3.475 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: 3 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -654.952021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.952021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.952021 (E_RNA) where: Base-Base interactions energy: -464.133 where: short stacking energy: -185.526 Base-Backbone interact. energy: -1.462 local terms energy: -189.357272 where: bonds (distance) C4'-P energy: -36.705 bonds (distance) P-C4' energy: -36.731 flat angles C4'-P-C4' energy: -43.116 flat angles P-C4'-P energy: -21.188 tors. eta vs tors. theta energy: -51.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -620.667057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.667057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.667057 (E_RNA) where: Base-Base interactions energy: -419.058 where: short stacking energy: -179.085 Base-Backbone interact. energy: -0.381 local terms energy: -201.228708 where: bonds (distance) C4'-P energy: -31.910 bonds (distance) P-C4' energy: -35.815 flat angles C4'-P-C4' energy: -43.500 flat angles P-C4'-P energy: -31.191 tors. eta vs tors. theta energy: -58.812 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: 2 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -593.185019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.185019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.185019 (E_RNA) where: Base-Base interactions energy: -408.381 where: short stacking energy: -165.131 Base-Backbone interact. energy: -1.019 local terms energy: -183.785308 where: bonds (distance) C4'-P energy: -33.249 bonds (distance) P-C4' energy: -32.955 flat angles C4'-P-C4' energy: -38.192 flat angles P-C4'-P energy: -29.904 tors. eta vs tors. theta energy: -49.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -580.056631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.056631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.056631 (E_RNA) where: Base-Base interactions energy: -410.578 where: short stacking energy: -180.932 Base-Backbone interact. energy: -2.622 local terms energy: -166.856109 where: bonds (distance) C4'-P energy: -26.768 bonds (distance) P-C4' energy: -29.416 flat angles C4'-P-C4' energy: -35.660 flat angles P-C4'-P energy: -25.225 tors. eta vs tors. theta energy: -49.788 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: 5, replica: 5 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -548.243964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.243964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.243964 (E_RNA) where: Base-Base interactions energy: -375.457 where: short stacking energy: -157.499 Base-Backbone interact. energy: 0.689 local terms energy: -173.475368 where: bonds (distance) C4'-P energy: -35.192 bonds (distance) P-C4' energy: -35.251 flat angles C4'-P-C4' energy: -34.895 flat angles P-C4'-P energy: -24.615 tors. eta vs tors. theta energy: -43.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -461.774482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.774482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.774482 (E_RNA) where: Base-Base interactions energy: -298.801 where: short stacking energy: -122.142 Base-Backbone interact. energy: -1.227 local terms energy: -161.746864 where: bonds (distance) C4'-P energy: -36.801 bonds (distance) P-C4' energy: -34.575 flat angles C4'-P-C4' energy: -32.800 flat angles P-C4'-P energy: -23.010 tors. eta vs tors. theta energy: -34.561 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: 7, replica: 8 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -460.984265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.984265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.984265 (E_RNA) where: Base-Base interactions energy: -298.854 where: short stacking energy: -144.037 Base-Backbone interact. energy: -1.360 local terms energy: -160.770751 where: bonds (distance) C4'-P energy: -27.046 bonds (distance) P-C4' energy: -36.061 flat angles C4'-P-C4' energy: -37.089 flat angles P-C4'-P energy: -25.221 tors. eta vs tors. theta energy: -35.353 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: 8, replica: 1 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -366.405524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.405524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.405524 (E_RNA) where: Base-Base interactions energy: -224.743 where: short stacking energy: -96.042 Base-Backbone interact. energy: 0.564 local terms energy: -142.226330 where: bonds (distance) C4'-P energy: -31.892 bonds (distance) P-C4' energy: -26.603 flat angles C4'-P-C4' energy: -36.083 flat angles P-C4'-P energy: -21.288 tors. eta vs tors. theta energy: -26.360 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: 352 Temperature: 1.300000 Total energy: -241.601943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.601943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.601943 (E_RNA) where: Base-Base interactions energy: -124.040 where: short stacking energy: -64.657 Base-Backbone interact. energy: -0.636 local terms energy: -116.926624 where: bonds (distance) C4'-P energy: -33.821 bonds (distance) P-C4' energy: -38.462 flat angles C4'-P-C4' energy: -20.119 flat angles P-C4'-P energy: -24.444 tors. eta vs tors. theta energy: -0.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -167.473157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.473157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.473157 (E_RNA) where: Base-Base interactions energy: -58.196 where: short stacking energy: -49.762 Base-Backbone interact. energy: -1.591 local terms energy: -107.685940 where: bonds (distance) C4'-P energy: -32.469 bonds (distance) P-C4' energy: -34.040 flat angles C4'-P-C4' energy: -31.356 flat angles P-C4'-P energy: -8.710 tors. eta vs tors. theta energy: -1.111 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: 3 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -638.506907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.506907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.506907 (E_RNA) where: Base-Base interactions energy: -446.384 where: short stacking energy: -174.659 Base-Backbone interact. energy: -1.353 local terms energy: -190.769749 where: bonds (distance) C4'-P energy: -36.263 bonds (distance) P-C4' energy: -39.353 flat angles C4'-P-C4' energy: -41.428 flat angles P-C4'-P energy: -22.803 tors. eta vs tors. theta energy: -50.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -613.642038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.642038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.642038 (E_RNA) where: Base-Base interactions energy: -426.011 where: short stacking energy: -188.860 Base-Backbone interact. energy: -0.565 local terms energy: -187.066028 where: bonds (distance) C4'-P energy: -29.167 bonds (distance) P-C4' energy: -36.736 flat angles C4'-P-C4' energy: -38.306 flat angles P-C4'-P energy: -29.042 tors. eta vs tors. theta energy: -53.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -597.734683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.734683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.734683 (E_RNA) where: Base-Base interactions energy: -411.201 where: short stacking energy: -170.298 Base-Backbone interact. energy: -1.656 local terms energy: -184.878073 where: bonds (distance) C4'-P energy: -42.390 bonds (distance) P-C4' energy: -28.737 flat angles C4'-P-C4' energy: -39.029 flat angles P-C4'-P energy: -29.306 tors. eta vs tors. theta energy: -45.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -570.920458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.920458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.920458 (E_RNA) where: Base-Base interactions energy: -400.913 where: short stacking energy: -165.024 Base-Backbone interact. energy: -0.265 local terms energy: -169.742133 where: bonds (distance) C4'-P energy: -35.586 bonds (distance) P-C4' energy: -28.452 flat angles C4'-P-C4' energy: -36.633 flat angles P-C4'-P energy: -23.777 tors. eta vs tors. theta energy: -45.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -573.915808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.915808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.915808 (E_RNA) where: Base-Base interactions energy: -393.453 where: short stacking energy: -177.242 Base-Backbone interact. energy: 2.002 local terms energy: -182.465280 where: bonds (distance) C4'-P energy: -33.757 bonds (distance) P-C4' energy: -36.066 flat angles C4'-P-C4' energy: -36.079 flat angles P-C4'-P energy: -27.124 tors. eta vs tors. theta energy: -49.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -468.336013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.336013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.336013 (E_RNA) where: Base-Base interactions energy: -323.443 where: short stacking energy: -152.089 Base-Backbone interact. energy: 0.653 local terms energy: -145.546043 where: bonds (distance) C4'-P energy: -27.032 bonds (distance) P-C4' energy: -28.700 flat angles C4'-P-C4' energy: -27.411 flat angles P-C4'-P energy: -25.711 tors. eta vs tors. theta energy: -36.692 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: 7, replica: 8 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -423.597727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.597727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.597727 (E_RNA) where: Base-Base interactions energy: -280.412 where: short stacking energy: -130.412 Base-Backbone interact. energy: -0.560 local terms energy: -142.625463 where: bonds (distance) C4'-P energy: -29.030 bonds (distance) P-C4' energy: -23.590 flat angles C4'-P-C4' energy: -41.505 flat angles P-C4'-P energy: -20.896 tors. eta vs tors. theta energy: -27.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -345.693960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.693960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.693960 (E_RNA) where: Base-Base interactions energy: -211.723 where: short stacking energy: -111.785 Base-Backbone interact. energy: 0.399 local terms energy: -134.369909 where: bonds (distance) C4'-P energy: -26.612 bonds (distance) P-C4' energy: -36.389 flat angles C4'-P-C4' energy: -29.558 flat angles P-C4'-P energy: -13.191 tors. eta vs tors. theta energy: -28.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -305.898486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.898486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.898486 (E_RNA) where: Base-Base interactions energy: -175.433 where: short stacking energy: -82.905 Base-Backbone interact. energy: -0.189 local terms energy: -130.276441 where: bonds (distance) C4'-P energy: -27.540 bonds (distance) P-C4' energy: -45.456 flat angles C4'-P-C4' energy: -28.964 flat angles P-C4'-P energy: -13.066 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: 4 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -172.007005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.007005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.007005 (E_RNA) where: Base-Base interactions energy: -64.074 where: short stacking energy: -50.298 Base-Backbone interact. energy: -0.648 local terms energy: -107.285386 where: bonds (distance) C4'-P energy: -38.622 bonds (distance) P-C4' energy: -26.198 flat angles C4'-P-C4' energy: -27.929 flat angles P-C4'-P energy: -17.349 tors. eta vs tors. theta energy: 2.812 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: 3 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -647.791600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.791600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.791600 (E_RNA) where: Base-Base interactions energy: -462.343 where: short stacking energy: -187.786 Base-Backbone interact. energy: 0.554 local terms energy: -186.002394 where: bonds (distance) C4'-P energy: -31.759 bonds (distance) P-C4' energy: -33.338 flat angles C4'-P-C4' energy: -41.880 flat angles P-C4'-P energy: -27.625 tors. eta vs tors. theta energy: -51.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -625.099044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.099044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.099044 (E_RNA) where: Base-Base interactions energy: -419.079 where: short stacking energy: -191.520 Base-Backbone interact. energy: -0.795 local terms energy: -205.225364 where: bonds (distance) C4'-P energy: -33.786 bonds (distance) P-C4' energy: -40.093 flat angles C4'-P-C4' energy: -41.046 flat angles P-C4'-P energy: -30.449 tors. eta vs tors. theta energy: -59.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -605.841700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.841700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.841700 (E_RNA) where: Base-Base interactions energy: -426.489 where: short stacking energy: -176.093 Base-Backbone interact. energy: -2.068 local terms energy: -177.284703 where: bonds (distance) C4'-P energy: -28.253 bonds (distance) P-C4' energy: -33.219 flat angles C4'-P-C4' energy: -39.298 flat angles P-C4'-P energy: -25.821 tors. eta vs tors. theta energy: -50.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -576.567984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.567984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.567984 (E_RNA) where: Base-Base interactions energy: -392.535 where: short stacking energy: -172.590 Base-Backbone interact. energy: 1.156 local terms energy: -185.189216 where: bonds (distance) C4'-P energy: -16.528 bonds (distance) P-C4' energy: -36.834 flat angles C4'-P-C4' energy: -44.288 flat angles P-C4'-P energy: -29.769 tors. eta vs tors. theta energy: -57.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -541.693097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.693097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.693097 (E_RNA) where: Base-Base interactions energy: -376.085 where: short stacking energy: -151.597 Base-Backbone interact. energy: -0.958 local terms energy: -164.649584 where: bonds (distance) C4'-P energy: -30.778 bonds (distance) P-C4' energy: -27.870 flat angles C4'-P-C4' energy: -40.301 flat angles P-C4'-P energy: -22.253 tors. eta vs tors. theta energy: -43.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -454.339341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.339341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.339341 (E_RNA) where: Base-Base interactions energy: -296.357 where: short stacking energy: -128.831 Base-Backbone interact. energy: -1.748 local terms energy: -156.234332 where: bonds (distance) C4'-P energy: -35.070 bonds (distance) P-C4' energy: -35.831 flat angles C4'-P-C4' energy: -33.805 flat angles P-C4'-P energy: -19.711 tors. eta vs tors. theta energy: -31.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -354.132826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.132826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.132826 (E_RNA) where: Base-Base interactions energy: -205.104 where: short stacking energy: -99.178 Base-Backbone interact. energy: 1.713 local terms energy: -150.741576 where: bonds (distance) C4'-P energy: -38.822 bonds (distance) P-C4' energy: -33.899 flat angles C4'-P-C4' energy: -29.903 flat angles P-C4'-P energy: -29.507 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: 8, replica: 8 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -408.485870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.485870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.485870 (E_RNA) where: Base-Base interactions energy: -270.974 where: short stacking energy: -125.330 Base-Backbone interact. energy: -0.672 local terms energy: -136.839250 where: bonds (distance) C4'-P energy: -21.875 bonds (distance) P-C4' energy: -33.553 flat angles C4'-P-C4' energy: -37.866 flat angles P-C4'-P energy: -18.166 tors. eta vs tors. theta energy: -25.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -401.770624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.770624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.770624 (E_RNA) where: Base-Base interactions energy: -254.867 where: short stacking energy: -109.659 Base-Backbone interact. energy: -0.535 local terms energy: -146.368497 where: bonds (distance) C4'-P energy: -30.536 bonds (distance) P-C4' energy: -41.890 flat angles C4'-P-C4' energy: -33.605 flat angles P-C4'-P energy: -12.822 tors. eta vs tors. theta energy: -27.516 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: 10, replica: 4 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -185.254599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.254599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.254599 (E_RNA) where: Base-Base interactions energy: -66.426 where: short stacking energy: -65.480 Base-Backbone interact. energy: -0.566 local terms energy: -118.263030 where: bonds (distance) C4'-P energy: -37.697 bonds (distance) P-C4' energy: -34.198 flat angles C4'-P-C4' energy: -21.059 flat angles P-C4'-P energy: -15.394 tors. eta vs tors. theta energy: -9.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -644.767572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.767572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.767572 (E_RNA) where: Base-Base interactions energy: -455.374 where: short stacking energy: -183.019 Base-Backbone interact. energy: -1.609 local terms energy: -187.783756 where: bonds (distance) C4'-P energy: -35.963 bonds (distance) P-C4' energy: -33.123 flat angles C4'-P-C4' energy: -39.807 flat angles P-C4'-P energy: -31.527 tors. eta vs tors. theta energy: -47.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -610.022015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.022015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.022015 (E_RNA) where: Base-Base interactions energy: -418.959 where: short stacking energy: -165.242 Base-Backbone interact. energy: -1.698 local terms energy: -189.364722 where: bonds (distance) C4'-P energy: -39.091 bonds (distance) P-C4' energy: -33.379 flat angles C4'-P-C4' energy: -39.404 flat angles P-C4'-P energy: -28.148 tors. eta vs tors. theta energy: -49.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -609.100611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.100611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.100611 (E_RNA) where: Base-Base interactions energy: -414.181 where: short stacking energy: -187.645 Base-Backbone interact. energy: -0.553 local terms energy: -194.366424 where: bonds (distance) C4'-P energy: -39.126 bonds (distance) P-C4' energy: -38.169 flat angles C4'-P-C4' energy: -37.063 flat angles P-C4'-P energy: -29.212 tors. eta vs tors. theta energy: -50.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -583.965462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.965462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.965462 (E_RNA) where: Base-Base interactions energy: -411.239 where: short stacking energy: -177.740 Base-Backbone interact. energy: -0.377 local terms energy: -172.349824 where: bonds (distance) C4'-P energy: -25.306 bonds (distance) P-C4' energy: -33.301 flat angles C4'-P-C4' energy: -42.124 flat angles P-C4'-P energy: -22.604 tors. eta vs tors. theta energy: -49.014 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: 5, replica: 7 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -523.536200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.536200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.536200 (E_RNA) where: Base-Base interactions energy: -350.808 where: short stacking energy: -141.750 Base-Backbone interact. energy: -0.211 local terms energy: -172.517189 where: bonds (distance) C4'-P energy: -35.020 bonds (distance) P-C4' energy: -37.827 flat angles C4'-P-C4' energy: -36.154 flat angles P-C4'-P energy: -25.090 tors. eta vs tors. theta energy: -38.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -469.202441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.202441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.202441 (E_RNA) where: Base-Base interactions energy: -311.929 where: short stacking energy: -134.418 Base-Backbone interact. energy: -1.778 local terms energy: -155.495289 where: bonds (distance) C4'-P energy: -31.526 bonds (distance) P-C4' energy: -37.652 flat angles C4'-P-C4' energy: -31.591 flat angles P-C4'-P energy: -23.166 tors. eta vs tors. theta energy: -31.560 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: 1 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -378.332748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.332748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.332748 (E_RNA) where: Base-Base interactions energy: -228.108 where: short stacking energy: -111.809 Base-Backbone interact. energy: 0.224 local terms energy: -150.448449 where: bonds (distance) C4'-P energy: -25.137 bonds (distance) P-C4' energy: -41.996 flat angles C4'-P-C4' energy: -31.915 flat angles P-C4'-P energy: -21.870 tors. eta vs tors. theta energy: -29.532 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: 355 Temperature: 1.250000 Total energy: -439.783481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.783481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.783481 (E_RNA) where: Base-Base interactions energy: -291.280 where: short stacking energy: -133.408 Base-Backbone interact. energy: -1.234 local terms energy: -147.268708 where: bonds (distance) C4'-P energy: -23.835 bonds (distance) P-C4' energy: -36.893 flat angles C4'-P-C4' energy: -35.444 flat angles P-C4'-P energy: -19.909 tors. eta vs tors. theta energy: -31.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -387.269704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.269704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.269704 (E_RNA) where: Base-Base interactions energy: -232.496 where: short stacking energy: -106.134 Base-Backbone interact. energy: -0.183 local terms energy: -154.590934 where: bonds (distance) C4'-P energy: -30.845 bonds (distance) P-C4' energy: -39.334 flat angles C4'-P-C4' energy: -38.178 flat angles P-C4'-P energy: -18.594 tors. eta vs tors. theta energy: -27.641 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: 4 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -172.672463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.672463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.672463 (E_RNA) where: Base-Base interactions energy: -71.516 where: short stacking energy: -66.899 Base-Backbone interact. energy: 0.451 local terms energy: -101.607642 where: bonds (distance) C4'-P energy: -27.395 bonds (distance) P-C4' energy: -37.825 flat angles C4'-P-C4' energy: -21.145 flat angles P-C4'-P energy: -15.496 tors. eta vs tors. theta energy: 0.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -641.193274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.193274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.193274 (E_RNA) where: Base-Base interactions energy: -441.534 where: short stacking energy: -173.897 Base-Backbone interact. energy: -1.701 local terms energy: -197.957559 where: bonds (distance) C4'-P energy: -33.965 bonds (distance) P-C4' energy: -39.690 flat angles C4'-P-C4' energy: -40.304 flat angles P-C4'-P energy: -26.974 tors. eta vs tors. theta energy: -57.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -604.600585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.600585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.600585 (E_RNA) where: Base-Base interactions energy: -421.869 where: short stacking energy: -169.799 Base-Backbone interact. energy: -1.726 local terms energy: -181.004798 where: bonds (distance) C4'-P energy: -27.170 bonds (distance) P-C4' energy: -34.497 flat angles C4'-P-C4' energy: -38.047 flat angles P-C4'-P energy: -33.233 tors. eta vs tors. theta energy: -48.056 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: 10 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -591.393123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.393123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.393123 (E_RNA) where: Base-Base interactions energy: -402.094 where: short stacking energy: -173.111 Base-Backbone interact. energy: 0.769 local terms energy: -190.068030 where: bonds (distance) C4'-P energy: -35.729 bonds (distance) P-C4' energy: -35.519 flat angles C4'-P-C4' energy: -37.562 flat angles P-C4'-P energy: -28.556 tors. eta vs tors. theta energy: -52.702 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: 5 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -579.517006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.517006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.517006 (E_RNA) where: Base-Base interactions energy: -402.149 where: short stacking energy: -166.532 Base-Backbone interact. energy: -0.820 local terms energy: -176.548210 where: bonds (distance) C4'-P energy: -32.007 bonds (distance) P-C4' energy: -36.657 flat angles C4'-P-C4' energy: -40.191 flat angles P-C4'-P energy: -26.118 tors. eta vs tors. theta energy: -41.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -551.353262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.353262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.353262 (E_RNA) where: Base-Base interactions energy: -363.400 where: short stacking energy: -156.363 Base-Backbone interact. energy: -0.978 local terms energy: -186.974397 where: bonds (distance) C4'-P energy: -40.097 bonds (distance) P-C4' energy: -41.189 flat angles C4'-P-C4' energy: -35.277 flat angles P-C4'-P energy: -25.086 tors. eta vs tors. theta energy: -45.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -482.001053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.001053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.001053 (E_RNA) where: Base-Base interactions energy: -323.134 where: short stacking energy: -140.090 Base-Backbone interact. energy: -0.096 local terms energy: -158.770686 where: bonds (distance) C4'-P energy: -27.193 bonds (distance) P-C4' energy: -35.205 flat angles C4'-P-C4' energy: -39.653 flat angles P-C4'-P energy: -26.145 tors. eta vs tors. theta energy: -30.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -450.809941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.809941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.809941 (E_RNA) where: Base-Base interactions energy: -298.269 where: short stacking energy: -132.029 Base-Backbone interact. energy: 0.467 local terms energy: -153.007066 where: bonds (distance) C4'-P energy: -27.060 bonds (distance) P-C4' energy: -36.106 flat angles C4'-P-C4' energy: -33.467 flat angles P-C4'-P energy: -27.354 tors. eta vs tors. theta energy: -29.021 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: 1 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -349.775310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.775310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.775310 (E_RNA) where: Base-Base interactions energy: -214.884 where: short stacking energy: -102.023 Base-Backbone interact. energy: 0.091 local terms energy: -134.982105 where: bonds (distance) C4'-P energy: -28.915 bonds (distance) P-C4' energy: -35.957 flat angles C4'-P-C4' energy: -33.081 flat angles P-C4'-P energy: -22.756 tors. eta vs tors. theta energy: -14.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -368.791938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.791938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.791938 (E_RNA) where: Base-Base interactions energy: -236.229 where: short stacking energy: -116.817 Base-Backbone interact. energy: 2.192 local terms energy: -134.753976 where: bonds (distance) C4'-P energy: -31.646 bonds (distance) P-C4' energy: -28.675 flat angles C4'-P-C4' energy: -24.669 flat angles P-C4'-P energy: -22.124 tors. eta vs tors. theta energy: -27.640 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: 4 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -167.954461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.954461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.954461 (E_RNA) where: Base-Base interactions energy: -62.535 where: short stacking energy: -47.193 Base-Backbone interact. energy: -0.190 local terms energy: -105.229799 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -31.240 flat angles C4'-P-C4' energy: -26.118 flat angles P-C4'-P energy: -24.850 tors. eta vs tors. theta energy: 0.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -646.485808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.485808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.485808 (E_RNA) where: Base-Base interactions energy: -453.287 where: short stacking energy: -182.973 Base-Backbone interact. energy: -0.190 local terms energy: -193.008309 where: bonds (distance) C4'-P energy: -35.873 bonds (distance) P-C4' energy: -41.261 flat angles C4'-P-C4' energy: -41.251 flat angles P-C4'-P energy: -24.466 tors. eta vs tors. theta energy: -50.158 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: 357 Temperature: 0.950000 Total energy: -618.958841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.958841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.958841 (E_RNA) where: Base-Base interactions energy: -428.426 where: short stacking energy: -175.839 Base-Backbone interact. energy: -2.492 local terms energy: -188.040864 where: bonds (distance) C4'-P energy: -31.318 bonds (distance) P-C4' energy: -37.437 flat angles C4'-P-C4' energy: -44.472 flat angles P-C4'-P energy: -24.700 tors. eta vs tors. theta energy: -50.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -596.008745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.008745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.008745 (E_RNA) where: Base-Base interactions energy: -408.812 where: short stacking energy: -177.646 Base-Backbone interact. energy: 0.156 local terms energy: -187.352047 where: bonds (distance) C4'-P energy: -37.988 bonds (distance) P-C4' energy: -35.600 flat angles C4'-P-C4' energy: -40.253 flat angles P-C4'-P energy: -21.833 tors. eta vs tors. theta energy: -51.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -564.906663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.906663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.906663 (E_RNA) where: Base-Base interactions energy: -384.674 where: short stacking energy: -155.819 Base-Backbone interact. energy: -1.068 local terms energy: -179.164027 where: bonds (distance) C4'-P energy: -33.030 bonds (distance) P-C4' energy: -30.074 flat angles C4'-P-C4' energy: -42.138 flat angles P-C4'-P energy: -24.452 tors. eta vs tors. theta energy: -49.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -575.543772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.543772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.543772 (E_RNA) where: Base-Base interactions energy: -400.545 where: short stacking energy: -158.644 Base-Backbone interact. energy: -0.175 local terms energy: -174.823317 where: bonds (distance) C4'-P energy: -38.018 bonds (distance) P-C4' energy: -39.816 flat angles C4'-P-C4' energy: -30.223 flat angles P-C4'-P energy: -22.506 tors. eta vs tors. theta energy: -44.261 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: 6, replica: 8 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -448.382739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.382739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.382739 (E_RNA) where: Base-Base interactions energy: -283.853 where: short stacking energy: -129.281 Base-Backbone interact. energy: -0.530 local terms energy: -163.999852 where: bonds (distance) C4'-P energy: -29.800 bonds (distance) P-C4' energy: -36.514 flat angles C4'-P-C4' energy: -35.593 flat angles P-C4'-P energy: -22.850 tors. eta vs tors. theta energy: -39.242 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: 6 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -466.764473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.764473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.764473 (E_RNA) where: Base-Base interactions energy: -315.683 where: short stacking energy: -133.990 Base-Backbone interact. energy: -0.589 local terms energy: -150.492507 where: bonds (distance) C4'-P energy: -35.403 bonds (distance) P-C4' energy: -33.628 flat angles C4'-P-C4' energy: -27.560 flat angles P-C4'-P energy: -22.875 tors. eta vs tors. theta energy: -31.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -390.019198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.019198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.019198 (E_RNA) where: Base-Base interactions energy: -235.286 where: short stacking energy: -115.747 Base-Backbone interact. energy: 2.000 local terms energy: -156.732669 where: bonds (distance) C4'-P energy: -32.159 bonds (distance) P-C4' energy: -35.215 flat angles C4'-P-C4' energy: -34.621 flat angles P-C4'-P energy: -29.133 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: 9, replica: 1 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -344.262094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.262094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.262094 (E_RNA) where: Base-Base interactions energy: -215.620 where: short stacking energy: -96.057 Base-Backbone interact. energy: -1.125 local terms energy: -127.517005 where: bonds (distance) C4'-P energy: -23.246 bonds (distance) P-C4' energy: -32.354 flat angles C4'-P-C4' energy: -27.624 flat angles P-C4'-P energy: -25.011 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: 10, replica: 4 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -170.432869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.432869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.432869 (E_RNA) where: Base-Base interactions energy: -82.705 where: short stacking energy: -72.037 Base-Backbone interact. energy: -0.251 local terms energy: -87.476826 where: bonds (distance) C4'-P energy: -27.394 bonds (distance) P-C4' energy: -13.333 flat angles C4'-P-C4' energy: -32.041 flat angles P-C4'-P energy: -21.475 tors. eta vs tors. theta energy: 6.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -648.844719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.844719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.844719 (E_RNA) where: Base-Base interactions energy: -447.013 where: short stacking energy: -185.190 Base-Backbone interact. energy: -1.319 local terms energy: -200.513057 where: bonds (distance) C4'-P energy: -37.556 bonds (distance) P-C4' energy: -38.062 flat angles C4'-P-C4' energy: -40.960 flat angles P-C4'-P energy: -26.843 tors. eta vs tors. theta energy: -57.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -617.854724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.854724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.854724 (E_RNA) where: Base-Base interactions energy: -422.407 where: short stacking energy: -159.822 Base-Backbone interact. energy: -0.067 local terms energy: -195.380845 where: bonds (distance) C4'-P energy: -43.740 bonds (distance) P-C4' energy: -40.363 flat angles C4'-P-C4' energy: -38.681 flat angles P-C4'-P energy: -23.914 tors. eta vs tors. theta energy: -48.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -598.162327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.162327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.162327 (E_RNA) where: Base-Base interactions energy: -399.552 where: short stacking energy: -179.611 Base-Backbone interact. energy: -0.330 local terms energy: -198.280294 where: bonds (distance) C4'-P energy: -30.665 bonds (distance) P-C4' energy: -33.008 flat angles C4'-P-C4' energy: -44.491 flat angles P-C4'-P energy: -30.037 tors. eta vs tors. theta energy: -60.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -557.184738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.184738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.184738 (E_RNA) where: Base-Base interactions energy: -365.446 where: short stacking energy: -158.886 Base-Backbone interact. energy: -0.673 local terms energy: -191.065656 where: bonds (distance) C4'-P energy: -35.570 bonds (distance) P-C4' energy: -30.669 flat angles C4'-P-C4' energy: -43.845 flat angles P-C4'-P energy: -23.968 tors. eta vs tors. theta energy: -57.014 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: 5, replica: 7 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -577.115332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.115332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.115332 (E_RNA) where: Base-Base interactions energy: -395.057 where: short stacking energy: -171.311 Base-Backbone interact. energy: 6.877 local terms energy: -188.935020 where: bonds (distance) C4'-P energy: -36.050 bonds (distance) P-C4' energy: -33.954 flat angles C4'-P-C4' energy: -37.495 flat angles P-C4'-P energy: -29.519 tors. eta vs tors. theta energy: -51.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -437.059746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.059746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.059746 (E_RNA) where: Base-Base interactions energy: -287.788 where: short stacking energy: -130.289 Base-Backbone interact. energy: -0.420 local terms energy: -148.851753 where: bonds (distance) C4'-P energy: -33.547 bonds (distance) P-C4' energy: -34.376 flat angles C4'-P-C4' energy: -38.578 flat angles P-C4'-P energy: -16.403 tors. eta vs tors. theta energy: -25.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -476.059623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.059623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.059623 (E_RNA) where: Base-Base interactions energy: -319.233 where: short stacking energy: -140.021 Base-Backbone interact. energy: -1.695 local terms energy: -155.131765 where: bonds (distance) C4'-P energy: -34.906 bonds (distance) P-C4' energy: -37.936 flat angles C4'-P-C4' energy: -27.550 flat angles P-C4'-P energy: -21.947 tors. eta vs tors. theta energy: -32.793 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: 358 Temperature: 1.250000 Total energy: -364.945055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.945055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.945055 (E_RNA) where: Base-Base interactions energy: -234.967 where: short stacking energy: -103.398 Base-Backbone interact. energy: -0.967 local terms energy: -129.010528 where: bonds (distance) C4'-P energy: -28.214 bonds (distance) P-C4' energy: -41.347 flat angles C4'-P-C4' energy: -20.580 flat angles P-C4'-P energy: -21.742 tors. eta vs tors. theta energy: -17.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -343.189309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.189309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.189309 (E_RNA) where: Base-Base interactions energy: -202.662 where: short stacking energy: -116.258 Base-Backbone interact. energy: -0.403 local terms energy: -140.124528 where: bonds (distance) C4'-P energy: -24.937 bonds (distance) P-C4' energy: -37.279 flat angles C4'-P-C4' energy: -25.401 flat angles P-C4'-P energy: -24.529 tors. eta vs tors. theta energy: -27.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -170.859168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.859168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.859168 (E_RNA) where: Base-Base interactions energy: -54.601 where: short stacking energy: -48.314 Base-Backbone interact. energy: 4.398 local terms energy: -120.656257 where: bonds (distance) C4'-P energy: -25.166 bonds (distance) P-C4' energy: -34.605 flat angles C4'-P-C4' energy: -33.773 flat angles P-C4'-P energy: -23.617 tors. eta vs tors. theta energy: -3.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -651.130978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.130978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.130978 (E_RNA) where: Base-Base interactions energy: -453.074 where: short stacking energy: -186.247 Base-Backbone interact. energy: 0.803 local terms energy: -198.859242 where: bonds (distance) C4'-P energy: -39.835 bonds (distance) P-C4' energy: -33.063 flat angles C4'-P-C4' energy: -43.698 flat angles P-C4'-P energy: -27.362 tors. eta vs tors. theta energy: -54.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -606.490405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.490405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.490405 (E_RNA) where: Base-Base interactions energy: -413.264 where: short stacking energy: -163.828 Base-Backbone interact. energy: -1.249 local terms energy: -191.977561 where: bonds (distance) C4'-P energy: -38.956 bonds (distance) P-C4' energy: -40.021 flat angles C4'-P-C4' energy: -36.895 flat angles P-C4'-P energy: -32.269 tors. eta vs tors. theta energy: -43.837 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: 10 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -596.381459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.381459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.381459 (E_RNA) where: Base-Base interactions energy: -410.527 where: short stacking energy: -177.562 Base-Backbone interact. energy: 0.732 local terms energy: -186.586493 where: bonds (distance) C4'-P energy: -33.012 bonds (distance) P-C4' energy: -35.758 flat angles C4'-P-C4' energy: -42.104 flat angles P-C4'-P energy: -21.017 tors. eta vs tors. theta energy: -54.695 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: 7 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -597.233265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.233265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.233265 (E_RNA) where: Base-Base interactions energy: -425.384 where: short stacking energy: -176.468 Base-Backbone interact. energy: 0.528 local terms energy: -172.377568 where: bonds (distance) C4'-P energy: -27.928 bonds (distance) P-C4' energy: -33.615 flat angles C4'-P-C4' energy: -37.911 flat angles P-C4'-P energy: -20.839 tors. eta vs tors. theta energy: -52.085 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: 5 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -511.876272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.876272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.876272 (E_RNA) where: Base-Base interactions energy: -346.940 where: short stacking energy: -150.309 Base-Backbone interact. energy: -0.356 local terms energy: -164.580323 where: bonds (distance) C4'-P energy: -34.051 bonds (distance) P-C4' energy: -32.123 flat angles C4'-P-C4' energy: -33.527 flat angles P-C4'-P energy: -25.980 tors. eta vs tors. theta energy: -38.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -442.582274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.582274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.582274 (E_RNA) where: Base-Base interactions energy: -297.322 where: short stacking energy: -131.440 Base-Backbone interact. energy: 0.300 local terms energy: -145.560145 where: bonds (distance) C4'-P energy: -39.274 bonds (distance) P-C4' energy: -33.004 flat angles C4'-P-C4' energy: -34.832 flat angles P-C4'-P energy: -16.319 tors. eta vs tors. theta energy: -22.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -424.298370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.298370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.298370 (E_RNA) where: Base-Base interactions energy: -279.232 where: short stacking energy: -125.481 Base-Backbone interact. energy: -0.951 local terms energy: -144.115903 where: bonds (distance) C4'-P energy: -21.421 bonds (distance) P-C4' energy: -24.796 flat angles C4'-P-C4' energy: -35.332 flat angles P-C4'-P energy: -29.589 tors. eta vs tors. theta energy: -32.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -358.314885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.314885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.314885 (E_RNA) where: Base-Base interactions energy: -207.269 where: short stacking energy: -90.701 Base-Backbone interact. energy: 1.834 local terms energy: -152.880031 where: bonds (distance) C4'-P energy: -39.303 bonds (distance) P-C4' energy: -31.510 flat angles C4'-P-C4' energy: -35.653 flat angles P-C4'-P energy: -19.792 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: 9, replica: 9 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -317.153957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.153957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.153957 (E_RNA) where: Base-Base interactions energy: -207.160 where: short stacking energy: -94.335 Base-Backbone interact. energy: 5.887 local terms energy: -115.881053 where: bonds (distance) C4'-P energy: -28.290 bonds (distance) P-C4' energy: -32.342 flat angles C4'-P-C4' energy: -15.737 flat angles P-C4'-P energy: -20.747 tors. eta vs tors. theta energy: -18.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -167.642553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.642553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.642553 (E_RNA) where: Base-Base interactions energy: -58.749 where: short stacking energy: -43.088 Base-Backbone interact. energy: -0.204 local terms energy: -108.689561 where: bonds (distance) C4'-P energy: -29.795 bonds (distance) P-C4' energy: -33.720 flat angles C4'-P-C4' energy: -27.300 flat angles P-C4'-P energy: -15.568 tors. eta vs tors. theta energy: -2.306 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: 3 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -652.110700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.110700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.110700 (E_RNA) where: Base-Base interactions energy: -452.212 where: short stacking energy: -184.701 Base-Backbone interact. energy: -0.424 local terms energy: -199.474278 where: bonds (distance) C4'-P energy: -36.475 bonds (distance) P-C4' energy: -41.272 flat angles C4'-P-C4' energy: -38.348 flat angles P-C4'-P energy: -33.026 tors. eta vs tors. theta energy: -50.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -613.240741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.240741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.240741 (E_RNA) where: Base-Base interactions energy: -436.524 where: short stacking energy: -168.282 Base-Backbone interact. energy: -1.032 local terms energy: -175.685506 where: bonds (distance) C4'-P energy: -31.335 bonds (distance) P-C4' energy: -31.734 flat angles C4'-P-C4' energy: -38.213 flat angles P-C4'-P energy: -25.987 tors. eta vs tors. theta energy: -48.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -595.210944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.210944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.210944 (E_RNA) where: Base-Base interactions energy: -402.047 where: short stacking energy: -178.051 Base-Backbone interact. energy: -0.311 local terms energy: -192.853524 where: bonds (distance) C4'-P energy: -31.037 bonds (distance) P-C4' energy: -40.894 flat angles C4'-P-C4' energy: -39.817 flat angles P-C4'-P energy: -29.660 tors. eta vs tors. theta energy: -51.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -593.901089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.901089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.901089 (E_RNA) where: Base-Base interactions energy: -410.655 where: short stacking energy: -177.454 Base-Backbone interact. energy: -0.091 local terms energy: -183.154471 where: bonds (distance) C4'-P energy: -31.810 bonds (distance) P-C4' energy: -35.854 flat angles C4'-P-C4' energy: -36.835 flat angles P-C4'-P energy: -25.772 tors. eta vs tors. theta energy: -52.884 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: 5, replica: 5 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -517.751025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.751025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.751025 (E_RNA) where: Base-Base interactions energy: -338.751 where: short stacking energy: -127.398 Base-Backbone interact. energy: -1.339 local terms energy: -177.661284 where: bonds (distance) C4'-P energy: -42.261 bonds (distance) P-C4' energy: -32.972 flat angles C4'-P-C4' energy: -30.221 flat angles P-C4'-P energy: -27.124 tors. eta vs tors. theta energy: -45.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -476.280576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.280576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.280576 (E_RNA) where: Base-Base interactions energy: -317.116 where: short stacking energy: -142.749 Base-Backbone interact. energy: -1.185 local terms energy: -157.979727 where: bonds (distance) C4'-P energy: -30.665 bonds (distance) P-C4' energy: -35.752 flat angles C4'-P-C4' energy: -36.056 flat angles P-C4'-P energy: -18.641 tors. eta vs tors. theta energy: -36.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -433.044062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.044062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.044062 (E_RNA) where: Base-Base interactions energy: -277.269 where: short stacking energy: -143.248 Base-Backbone interact. energy: -0.680 local terms energy: -155.095131 where: bonds (distance) C4'-P energy: -31.258 bonds (distance) P-C4' energy: -29.644 flat angles C4'-P-C4' energy: -42.849 flat angles P-C4'-P energy: -15.734 tors. eta vs tors. theta energy: -35.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -339.256554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.256554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.256554 (E_RNA) where: Base-Base interactions energy: -206.307 where: short stacking energy: -114.447 Base-Backbone interact. energy: 0.552 local terms energy: -133.501518 where: bonds (distance) C4'-P energy: -20.812 bonds (distance) P-C4' energy: -31.730 flat angles C4'-P-C4' energy: -37.302 flat angles P-C4'-P energy: -18.661 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: 9, replica: 9 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -332.300631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.300631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.300631 (E_RNA) where: Base-Base interactions energy: -191.265 where: short stacking energy: -97.208 Base-Backbone interact. energy: -0.802 local terms energy: -140.233311 where: bonds (distance) C4'-P energy: -20.308 bonds (distance) P-C4' energy: -35.421 flat angles C4'-P-C4' energy: -33.073 flat angles P-C4'-P energy: -28.819 tors. eta vs tors. theta energy: -22.613 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: 4 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -169.067920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.067920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.067920 (E_RNA) where: Base-Base interactions energy: -52.545 where: short stacking energy: -49.464 Base-Backbone interact. energy: -0.282 local terms energy: -116.241565 where: bonds (distance) C4'-P energy: -29.638 bonds (distance) P-C4' energy: -36.989 flat angles C4'-P-C4' energy: -24.190 flat angles P-C4'-P energy: -26.964 tors. eta vs tors. theta energy: 1.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -641.733252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.733252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.733252 (E_RNA) where: Base-Base interactions energy: -446.931 where: short stacking energy: -179.379 Base-Backbone interact. energy: -1.138 local terms energy: -193.664323 where: bonds (distance) C4'-P energy: -36.214 bonds (distance) P-C4' energy: -37.656 flat angles C4'-P-C4' energy: -39.675 flat angles P-C4'-P energy: -29.801 tors. eta vs tors. theta energy: -50.317 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: 7 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -604.591227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.591227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.591227 (E_RNA) where: Base-Base interactions energy: -411.166 where: short stacking energy: -171.880 Base-Backbone interact. energy: -0.540 local terms energy: -192.885416 where: bonds (distance) C4'-P energy: -34.775 bonds (distance) P-C4' energy: -38.860 flat angles C4'-P-C4' energy: -40.128 flat angles P-C4'-P energy: -24.204 tors. eta vs tors. theta energy: -54.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -598.778612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.778612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.778612 (E_RNA) where: Base-Base interactions energy: -420.856 where: short stacking energy: -161.915 Base-Backbone interact. energy: -1.706 local terms energy: -176.216484 where: bonds (distance) C4'-P energy: -34.694 bonds (distance) P-C4' energy: -29.487 flat angles C4'-P-C4' energy: -36.553 flat angles P-C4'-P energy: -25.242 tors. eta vs tors. theta energy: -50.241 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: 10 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -582.538453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.538453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.538453 (E_RNA) where: Base-Base interactions energy: -409.154 where: short stacking energy: -176.200 Base-Backbone interact. energy: -0.515 local terms energy: -172.868946 where: bonds (distance) C4'-P energy: -38.358 bonds (distance) P-C4' energy: -25.974 flat angles C4'-P-C4' energy: -42.641 flat angles P-C4'-P energy: -19.539 tors. eta vs tors. theta energy: -46.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -554.702041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.702041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.702041 (E_RNA) where: Base-Base interactions energy: -369.900 where: short stacking energy: -163.372 Base-Backbone interact. energy: -1.831 local terms energy: -182.971048 where: bonds (distance) C4'-P energy: -27.826 bonds (distance) P-C4' energy: -36.841 flat angles C4'-P-C4' energy: -43.685 flat angles P-C4'-P energy: -21.064 tors. eta vs tors. theta energy: -53.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -463.320143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.320143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.320143 (E_RNA) where: Base-Base interactions energy: -316.265 where: short stacking energy: -138.098 Base-Backbone interact. energy: -0.331 local terms energy: -146.724271 where: bonds (distance) C4'-P energy: -29.563 bonds (distance) P-C4' energy: -27.935 flat angles C4'-P-C4' energy: -36.800 flat angles P-C4'-P energy: -24.589 tors. eta vs tors. theta energy: -27.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -433.845641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.845641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.845641 (E_RNA) where: Base-Base interactions energy: -278.095 where: short stacking energy: -120.753 Base-Backbone interact. energy: -0.256 local terms energy: -155.494540 where: bonds (distance) C4'-P energy: -30.116 bonds (distance) P-C4' energy: -35.211 flat angles C4'-P-C4' energy: -35.271 flat angles P-C4'-P energy: -23.425 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: 8, replica: 9 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -298.941239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.941239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.941239 (E_RNA) where: Base-Base interactions energy: -182.538 where: short stacking energy: -85.077 Base-Backbone interact. energy: 1.342 local terms energy: -117.745448 where: bonds (distance) C4'-P energy: -30.458 bonds (distance) P-C4' energy: -22.940 flat angles C4'-P-C4' energy: -35.152 flat angles P-C4'-P energy: -19.867 tors. eta vs tors. theta energy: -9.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -351.245823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.245823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.245823 (E_RNA) where: Base-Base interactions energy: -225.825 where: short stacking energy: -107.961 Base-Backbone interact. energy: -0.718 local terms energy: -124.702703 where: bonds (distance) C4'-P energy: -30.181 bonds (distance) P-C4' energy: -28.671 flat angles C4'-P-C4' energy: -27.989 flat angles P-C4'-P energy: -9.125 tors. eta vs tors. theta energy: -28.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -170.697522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.697522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.697522 (E_RNA) where: Base-Base interactions energy: -54.730 where: short stacking energy: -54.041 Base-Backbone interact. energy: -0.347 local terms energy: -115.620101 where: bonds (distance) C4'-P energy: -34.229 bonds (distance) P-C4' energy: -26.709 flat angles C4'-P-C4' energy: -34.064 flat angles P-C4'-P energy: -18.862 tors. eta vs tors. theta energy: -1.755 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: 3 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -632.560153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.560153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.560153 (E_RNA) where: Base-Base interactions energy: -438.719 where: short stacking energy: -183.777 Base-Backbone interact. energy: -1.405 local terms energy: -192.435368 where: bonds (distance) C4'-P energy: -34.808 bonds (distance) P-C4' energy: -33.272 flat angles C4'-P-C4' energy: -43.590 flat angles P-C4'-P energy: -26.185 tors. eta vs tors. theta energy: -54.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -601.807592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.807592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.807592 (E_RNA) where: Base-Base interactions energy: -411.935 where: short stacking energy: -173.520 Base-Backbone interact. energy: -0.324 local terms energy: -189.548511 where: bonds (distance) C4'-P energy: -34.416 bonds (distance) P-C4' energy: -36.033 flat angles C4'-P-C4' energy: -42.534 flat angles P-C4'-P energy: -21.183 tors. eta vs tors. theta energy: -55.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -586.874143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.874143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.874143 (E_RNA) where: Base-Base interactions energy: -401.791 where: short stacking energy: -179.176 Base-Backbone interact. energy: -1.995 local terms energy: -183.087616 where: bonds (distance) C4'-P energy: -31.354 bonds (distance) P-C4' energy: -29.399 flat angles C4'-P-C4' energy: -41.128 flat angles P-C4'-P energy: -29.889 tors. eta vs tors. theta energy: -51.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -587.263827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.263827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.263827 (E_RNA) where: Base-Base interactions energy: -405.823 where: short stacking energy: -169.405 Base-Backbone interact. energy: 0.121 local terms energy: -181.560916 where: bonds (distance) C4'-P energy: -32.735 bonds (distance) P-C4' energy: -41.018 flat angles C4'-P-C4' energy: -35.133 flat angles P-C4'-P energy: -27.769 tors. eta vs tors. theta energy: -44.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -564.408024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.408024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.408024 (E_RNA) where: Base-Base interactions energy: -379.508 where: short stacking energy: -160.313 Base-Backbone interact. energy: -0.938 local terms energy: -183.961707 where: bonds (distance) C4'-P energy: -30.478 bonds (distance) P-C4' energy: -36.476 flat angles C4'-P-C4' energy: -38.563 flat angles P-C4'-P energy: -31.065 tors. eta vs tors. theta energy: -47.380 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: 6 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -470.587855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.587855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.587855 (E_RNA) where: Base-Base interactions energy: -305.417 where: short stacking energy: -127.266 Base-Backbone interact. energy: -1.474 local terms energy: -163.696826 where: bonds (distance) C4'-P energy: -36.713 bonds (distance) P-C4' energy: -42.149 flat angles C4'-P-C4' energy: -29.359 flat angles P-C4'-P energy: -26.434 tors. eta vs tors. theta energy: -29.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -440.602529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.602529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.602529 (E_RNA) where: Base-Base interactions energy: -292.635 where: short stacking energy: -125.782 Base-Backbone interact. energy: 6.388 local terms energy: -154.356164 where: bonds (distance) C4'-P energy: -31.449 bonds (distance) P-C4' energy: -26.915 flat angles C4'-P-C4' energy: -33.183 flat angles P-C4'-P energy: -27.203 tors. eta vs tors. theta energy: -35.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -269.402077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.402077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.402077 (E_RNA) where: Base-Base interactions energy: -152.986 where: short stacking energy: -60.258 Base-Backbone interact. energy: 2.086 local terms energy: -118.502065 where: bonds (distance) C4'-P energy: -35.971 bonds (distance) P-C4' energy: -35.523 flat angles C4'-P-C4' energy: -19.364 flat angles P-C4'-P energy: -22.301 tors. eta vs tors. theta energy: -5.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -317.716204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.716204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.716204 (E_RNA) where: Base-Base interactions energy: -195.723 where: short stacking energy: -92.348 Base-Backbone interact. energy: -0.177 local terms energy: -121.815534 where: bonds (distance) C4'-P energy: -9.596 bonds (distance) P-C4' energy: -40.651 flat angles C4'-P-C4' energy: -40.127 flat angles P-C4'-P energy: -18.550 tors. eta vs tors. theta energy: -12.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -179.886800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.886800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.886800 (E_RNA) where: Base-Base interactions energy: -75.345 where: short stacking energy: -65.594 Base-Backbone interact. energy: 0.857 local terms energy: -105.399637 where: bonds (distance) C4'-P energy: -32.928 bonds (distance) P-C4' energy: -30.018 flat angles C4'-P-C4' energy: -20.806 flat angles P-C4'-P energy: -13.696 tors. eta vs tors. theta energy: -7.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -648.983770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.983770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.983770 (E_RNA) where: Base-Base interactions energy: -453.928 where: short stacking energy: -194.701 Base-Backbone interact. energy: -1.375 local terms energy: -193.681003 where: bonds (distance) C4'-P energy: -36.418 bonds (distance) P-C4' energy: -40.917 flat angles C4'-P-C4' energy: -40.088 flat angles P-C4'-P energy: -27.525 tors. eta vs tors. theta energy: -48.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -617.169352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.169352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.169352 (E_RNA) where: Base-Base interactions energy: -406.514 where: short stacking energy: -186.485 Base-Backbone interact. energy: -0.169 local terms energy: -210.486922 where: bonds (distance) C4'-P energy: -42.421 bonds (distance) P-C4' energy: -42.072 flat angles C4'-P-C4' energy: -41.896 flat angles P-C4'-P energy: -26.584 tors. eta vs tors. theta energy: -57.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -586.290942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.290942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.290942 (E_RNA) where: Base-Base interactions energy: -409.314 where: short stacking energy: -163.696 Base-Backbone interact. energy: -0.241 local terms energy: -176.736286 where: bonds (distance) C4'-P energy: -31.354 bonds (distance) P-C4' energy: -39.812 flat angles C4'-P-C4' energy: -37.078 flat angles P-C4'-P energy: -22.425 tors. eta vs tors. theta energy: -46.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -571.538896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.538896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.538896 (E_RNA) where: Base-Base interactions energy: -385.783 where: short stacking energy: -164.255 Base-Backbone interact. energy: -0.173 local terms energy: -185.582408 where: bonds (distance) C4'-P energy: -42.575 bonds (distance) P-C4' energy: -38.471 flat angles C4'-P-C4' energy: -37.818 flat angles P-C4'-P energy: -20.235 tors. eta vs tors. theta energy: -46.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -560.073629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.073629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.073629 (E_RNA) where: Base-Base interactions energy: -376.772 where: short stacking energy: -148.438 Base-Backbone interact. energy: -0.755 local terms energy: -182.546691 where: bonds (distance) C4'-P energy: -37.233 bonds (distance) P-C4' energy: -37.262 flat angles C4'-P-C4' energy: -42.495 flat angles P-C4'-P energy: -24.092 tors. eta vs tors. theta energy: -41.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -428.848367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.848367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.848367 (E_RNA) where: Base-Base interactions energy: -281.611 where: short stacking energy: -136.340 Base-Backbone interact. energy: -1.737 local terms energy: -145.500925 where: bonds (distance) C4'-P energy: -29.819 bonds (distance) P-C4' energy: -36.147 flat angles C4'-P-C4' energy: -34.156 flat angles P-C4'-P energy: -17.690 tors. eta vs tors. theta energy: -27.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -446.059617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.059617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.059617 (E_RNA) where: Base-Base interactions energy: -275.556 where: short stacking energy: -120.335 Base-Backbone interact. energy: -3.789 local terms energy: -166.714102 where: bonds (distance) C4'-P energy: -26.398 bonds (distance) P-C4' energy: -41.245 flat angles C4'-P-C4' energy: -41.402 flat angles P-C4'-P energy: -24.120 tors. eta vs tors. theta energy: -33.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -343.085540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.085540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.085540 (E_RNA) where: Base-Base interactions energy: -197.563 where: short stacking energy: -90.429 Base-Backbone interact. energy: -0.643 local terms energy: -144.879495 where: bonds (distance) C4'-P energy: -35.852 bonds (distance) P-C4' energy: -41.614 flat angles C4'-P-C4' energy: -26.835 flat angles P-C4'-P energy: -21.247 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: 9 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -273.338597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.338597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.338597 (E_RNA) where: Base-Base interactions energy: -143.581 where: short stacking energy: -80.782 Base-Backbone interact. energy: -1.221 local terms energy: -128.536944 where: bonds (distance) C4'-P energy: -35.575 bonds (distance) P-C4' energy: -30.623 flat angles C4'-P-C4' energy: -28.840 flat angles P-C4'-P energy: -28.599 tors. eta vs tors. theta energy: -4.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -172.905068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.905068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.905068 (E_RNA) where: Base-Base interactions energy: -65.599 where: short stacking energy: -48.316 Base-Backbone interact. energy: 1.694 local terms energy: -109.000402 where: bonds (distance) C4'-P energy: -27.564 bonds (distance) P-C4' energy: -36.536 flat angles C4'-P-C4' energy: -22.185 flat angles P-C4'-P energy: -20.990 tors. eta vs tors. theta energy: -1.725 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: 10 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -639.138978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.138978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.138978 (E_RNA) where: Base-Base interactions energy: -430.190 where: short stacking energy: -190.023 Base-Backbone interact. energy: 1.107 local terms energy: -210.056363 where: bonds (distance) C4'-P energy: -35.762 bonds (distance) P-C4' energy: -42.971 flat angles C4'-P-C4' energy: -45.969 flat angles P-C4'-P energy: -27.501 tors. eta vs tors. theta energy: -57.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -639.724017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.724017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.724017 (E_RNA) where: Base-Base interactions energy: -446.498 where: short stacking energy: -180.926 Base-Backbone interact. energy: -0.326 local terms energy: -192.899826 where: bonds (distance) C4'-P energy: -40.565 bonds (distance) P-C4' energy: -38.818 flat angles C4'-P-C4' energy: -34.912 flat angles P-C4'-P energy: -26.308 tors. eta vs tors. theta energy: -52.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -603.901956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.901956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.901956 (E_RNA) where: Base-Base interactions energy: -415.067 where: short stacking energy: -174.206 Base-Backbone interact. energy: 0.500 local terms energy: -189.335320 where: bonds (distance) C4'-P energy: -36.721 bonds (distance) P-C4' energy: -36.623 flat angles C4'-P-C4' energy: -38.692 flat angles P-C4'-P energy: -25.426 tors. eta vs tors. theta energy: -51.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -560.586477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.586477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.586477 (E_RNA) where: Base-Base interactions energy: -388.077 where: short stacking energy: -170.205 Base-Backbone interact. energy: 0.062 local terms energy: -172.571343 where: bonds (distance) C4'-P energy: -31.823 bonds (distance) P-C4' energy: -25.396 flat angles C4'-P-C4' energy: -37.047 flat angles P-C4'-P energy: -29.105 tors. eta vs tors. theta energy: -49.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -579.782003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.782003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.782003 (E_RNA) where: Base-Base interactions energy: -394.438 where: short stacking energy: -174.675 Base-Backbone interact. energy: -2.121 local terms energy: -183.222606 where: bonds (distance) C4'-P energy: -36.077 bonds (distance) P-C4' energy: -37.845 flat angles C4'-P-C4' energy: -37.916 flat angles P-C4'-P energy: -24.144 tors. eta vs tors. theta energy: -47.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -439.258266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.258266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.258266 (E_RNA) where: Base-Base interactions energy: -291.172 where: short stacking energy: -122.115 Base-Backbone interact. energy: 0.761 local terms energy: -148.847232 where: bonds (distance) C4'-P energy: -27.876 bonds (distance) P-C4' energy: -33.858 flat angles C4'-P-C4' energy: -38.109 flat angles P-C4'-P energy: -22.880 tors. eta vs tors. theta energy: -26.124 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: 6 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -470.005088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.005088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.005088 (E_RNA) where: Base-Base interactions energy: -325.927 where: short stacking energy: -144.904 Base-Backbone interact. energy: -0.213 local terms energy: -143.865479 where: bonds (distance) C4'-P energy: -33.336 bonds (distance) P-C4' energy: -18.284 flat angles C4'-P-C4' energy: -35.666 flat angles P-C4'-P energy: -20.049 tors. eta vs tors. theta energy: -36.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -346.401245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.401245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.401245 (E_RNA) where: Base-Base interactions energy: -211.805 where: short stacking energy: -94.979 Base-Backbone interact. energy: 0.139 local terms energy: -134.735472 where: bonds (distance) C4'-P energy: -27.963 bonds (distance) P-C4' energy: -31.688 flat angles C4'-P-C4' energy: -34.464 flat angles P-C4'-P energy: -25.413 tors. eta vs tors. theta energy: -15.208 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: 9 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -231.504500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.504500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.504500 (E_RNA) where: Base-Base interactions energy: -113.871 where: short stacking energy: -64.812 Base-Backbone interact. energy: -0.548 local terms energy: -117.085509 where: bonds (distance) C4'-P energy: -35.375 bonds (distance) P-C4' energy: -29.310 flat angles C4'-P-C4' energy: -35.497 flat angles P-C4'-P energy: -16.117 tors. eta vs tors. theta energy: -0.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -164.922383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.922383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.922383 (E_RNA) where: Base-Base interactions energy: -57.555 where: short stacking energy: -45.767 Base-Backbone interact. energy: -0.071 local terms energy: -107.296415 where: bonds (distance) C4'-P energy: -28.397 bonds (distance) P-C4' energy: -32.664 flat angles C4'-P-C4' energy: -26.685 flat angles P-C4'-P energy: -24.270 tors. eta vs tors. theta energy: 4.720 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: 1, replica: 10 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -624.387200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.387200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.387200 (E_RNA) where: Base-Base interactions energy: -411.829 where: short stacking energy: -181.314 Base-Backbone interact. energy: -0.104 local terms energy: -212.453453 where: bonds (distance) C4'-P energy: -39.206 bonds (distance) P-C4' energy: -42.327 flat angles C4'-P-C4' energy: -40.910 flat angles P-C4'-P energy: -35.124 tors. eta vs tors. theta energy: -54.886 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: 7 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -613.555695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.555695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.555695 (E_RNA) where: Base-Base interactions energy: -416.828 where: short stacking energy: -175.484 Base-Backbone interact. energy: -1.037 local terms energy: -195.690854 where: bonds (distance) C4'-P energy: -40.631 bonds (distance) P-C4' energy: -37.611 flat angles C4'-P-C4' energy: -39.683 flat angles P-C4'-P energy: -29.381 tors. eta vs tors. theta energy: -48.386 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: 3 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -635.216623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.216623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.216623 (E_RNA) where: Base-Base interactions energy: -442.158 where: short stacking energy: -187.230 Base-Backbone interact. energy: -0.925 local terms energy: -192.133608 where: bonds (distance) C4'-P energy: -28.718 bonds (distance) P-C4' energy: -38.501 flat angles C4'-P-C4' energy: -40.320 flat angles P-C4'-P energy: -32.916 tors. eta vs tors. theta energy: -51.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -570.273293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.273293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.273293 (E_RNA) where: Base-Base interactions energy: -386.375 where: short stacking energy: -158.913 Base-Backbone interact. energy: -2.442 local terms energy: -181.456482 where: bonds (distance) C4'-P energy: -36.963 bonds (distance) P-C4' energy: -37.237 flat angles C4'-P-C4' energy: -39.099 flat angles P-C4'-P energy: -20.813 tors. eta vs tors. theta energy: -47.345 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: 5 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -572.045499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.045499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.045499 (E_RNA) where: Base-Base interactions energy: -384.249 where: short stacking energy: -168.812 Base-Backbone interact. energy: 0.262 local terms energy: -188.058687 where: bonds (distance) C4'-P energy: -38.385 bonds (distance) P-C4' energy: -31.327 flat angles C4'-P-C4' energy: -35.049 flat angles P-C4'-P energy: -30.340 tors. eta vs tors. theta energy: -52.958 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: 6, replica: 8 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -457.483192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.483192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.483192 (E_RNA) where: Base-Base interactions energy: -310.195 where: short stacking energy: -136.930 Base-Backbone interact. energy: -0.129 local terms energy: -147.158648 where: bonds (distance) C4'-P energy: -29.951 bonds (distance) P-C4' energy: -36.166 flat angles C4'-P-C4' energy: -30.405 flat angles P-C4'-P energy: -20.445 tors. eta vs tors. theta energy: -30.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -432.515245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.515245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.515245 (E_RNA) where: Base-Base interactions energy: -287.567 where: short stacking energy: -121.977 Base-Backbone interact. energy: 1.949 local terms energy: -146.898210 where: bonds (distance) C4'-P energy: -35.315 bonds (distance) P-C4' energy: -36.377 flat angles C4'-P-C4' energy: -34.462 flat angles P-C4'-P energy: -18.201 tors. eta vs tors. theta energy: -22.544 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: 1 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -342.306299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.306299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.306299 (E_RNA) where: Base-Base interactions energy: -196.341 where: short stacking energy: -92.350 Base-Backbone interact. energy: 0.593 local terms energy: -146.558574 where: bonds (distance) C4'-P energy: -30.839 bonds (distance) P-C4' energy: -42.634 flat angles C4'-P-C4' energy: -32.973 flat angles P-C4'-P energy: -22.315 tors. eta vs tors. theta energy: -17.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -224.682218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.682218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.682218 (E_RNA) where: Base-Base interactions energy: -114.542 where: short stacking energy: -73.014 Base-Backbone interact. energy: -0.570 local terms energy: -109.569342 where: bonds (distance) C4'-P energy: -33.097 bonds (distance) P-C4' energy: -36.747 flat angles C4'-P-C4' energy: -26.502 flat angles P-C4'-P energy: -15.113 tors. eta vs tors. theta energy: 1.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -167.583673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.583673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.583673 (E_RNA) where: Base-Base interactions energy: -55.152 where: short stacking energy: -45.886 Base-Backbone interact. energy: -0.542 local terms energy: -111.889899 where: bonds (distance) C4'-P energy: -34.562 bonds (distance) P-C4' energy: -31.256 flat angles C4'-P-C4' energy: -24.618 flat angles P-C4'-P energy: -15.923 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: 10 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -630.763410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.763410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.763410 (E_RNA) where: Base-Base interactions energy: -428.734 where: short stacking energy: -195.079 Base-Backbone interact. energy: -1.039 local terms energy: -200.990872 where: bonds (distance) C4'-P energy: -32.395 bonds (distance) P-C4' energy: -32.900 flat angles C4'-P-C4' energy: -45.211 flat angles P-C4'-P energy: -31.036 tors. eta vs tors. theta energy: -59.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -600.451320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.451320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.451320 (E_RNA) where: Base-Base interactions energy: -401.961 where: short stacking energy: -172.479 Base-Backbone interact. energy: -0.426 local terms energy: -198.065029 where: bonds (distance) C4'-P energy: -39.712 bonds (distance) P-C4' energy: -37.436 flat angles C4'-P-C4' energy: -38.061 flat angles P-C4'-P energy: -29.380 tors. eta vs tors. theta energy: -53.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -588.128272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.128272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.128272 (E_RNA) where: Base-Base interactions energy: -400.793 where: short stacking energy: -164.368 Base-Backbone interact. energy: -1.483 local terms energy: -185.851915 where: bonds (distance) C4'-P energy: -36.511 bonds (distance) P-C4' energy: -44.262 flat angles C4'-P-C4' energy: -38.179 flat angles P-C4'-P energy: -21.078 tors. eta vs tors. theta energy: -45.822 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: 3 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -623.383214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.383214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.383214 (E_RNA) where: Base-Base interactions energy: -434.538 where: short stacking energy: -175.822 Base-Backbone interact. energy: -1.560 local terms energy: -187.285790 where: bonds (distance) C4'-P energy: -28.643 bonds (distance) P-C4' energy: -39.499 flat angles C4'-P-C4' energy: -41.944 flat angles P-C4'-P energy: -26.313 tors. eta vs tors. theta energy: -50.887 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: 5, replica: 5 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -580.423078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.423078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.423078 (E_RNA) where: Base-Base interactions energy: -391.171 where: short stacking energy: -168.050 Base-Backbone interact. energy: -0.623 local terms energy: -188.628705 where: bonds (distance) C4'-P energy: -35.951 bonds (distance) P-C4' energy: -35.720 flat angles C4'-P-C4' energy: -35.569 flat angles P-C4'-P energy: -30.958 tors. eta vs tors. theta energy: -50.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -461.002592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.002592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.002592 (E_RNA) where: Base-Base interactions energy: -297.039 where: short stacking energy: -128.107 Base-Backbone interact. energy: -0.054 local terms energy: -163.909875 where: bonds (distance) C4'-P energy: -38.263 bonds (distance) P-C4' energy: -38.838 flat angles C4'-P-C4' energy: -37.195 flat angles P-C4'-P energy: -18.967 tors. eta vs tors. theta energy: -30.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -459.984610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.984610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.984610 (E_RNA) where: Base-Base interactions energy: -300.739 where: short stacking energy: -122.820 Base-Backbone interact. energy: -0.908 local terms energy: -158.337362 where: bonds (distance) C4'-P energy: -34.161 bonds (distance) P-C4' energy: -37.884 flat angles C4'-P-C4' energy: -39.302 flat angles P-C4'-P energy: -23.677 tors. eta vs tors. theta energy: -23.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -336.687841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.687841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.687841 (E_RNA) where: Base-Base interactions energy: -195.811 where: short stacking energy: -91.470 Base-Backbone interact. energy: -0.203 local terms energy: -140.673719 where: bonds (distance) C4'-P energy: -25.254 bonds (distance) P-C4' energy: -39.024 flat angles C4'-P-C4' energy: -27.554 flat angles P-C4'-P energy: -23.962 tors. eta vs tors. theta energy: -24.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -248.817039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.817039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.817039 (E_RNA) where: Base-Base interactions energy: -106.191 where: short stacking energy: -69.639 Base-Backbone interact. energy: -1.305 local terms energy: -141.320888 where: bonds (distance) C4'-P energy: -36.287 bonds (distance) P-C4' energy: -35.510 flat angles C4'-P-C4' energy: -36.380 flat angles P-C4'-P energy: -16.388 tors. eta vs tors. theta energy: -16.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -170.006188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.006188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.006188 (E_RNA) where: Base-Base interactions energy: -64.985 where: short stacking energy: -58.142 Base-Backbone interact. energy: -0.587 local terms energy: -104.433768 where: bonds (distance) C4'-P energy: -29.841 bonds (distance) P-C4' energy: -27.820 flat angles C4'-P-C4' energy: -26.575 flat angles P-C4'-P energy: -17.086 tors. eta vs tors. theta energy: -3.112 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: 10 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -639.993922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.993922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.993922 (E_RNA) where: Base-Base interactions energy: -432.580 where: short stacking energy: -188.510 Base-Backbone interact. energy: -0.114 local terms energy: -207.299959 where: bonds (distance) C4'-P energy: -38.299 bonds (distance) P-C4' energy: -35.845 flat angles C4'-P-C4' energy: -44.558 flat angles P-C4'-P energy: -31.384 tors. eta vs tors. theta energy: -57.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -606.716737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.716737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.716737 (E_RNA) where: Base-Base interactions energy: -427.811 where: short stacking energy: -176.192 Base-Backbone interact. energy: 1.782 local terms energy: -180.687799 where: bonds (distance) C4'-P energy: -33.599 bonds (distance) P-C4' energy: -30.703 flat angles C4'-P-C4' energy: -38.617 flat angles P-C4'-P energy: -24.523 tors. eta vs tors. theta energy: -53.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -589.971016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.971016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.971016 (E_RNA) where: Base-Base interactions energy: -400.512 where: short stacking energy: -157.873 Base-Backbone interact. energy: -2.884 local terms energy: -186.575917 where: bonds (distance) C4'-P energy: -32.360 bonds (distance) P-C4' energy: -38.165 flat angles C4'-P-C4' energy: -39.771 flat angles P-C4'-P energy: -28.903 tors. eta vs tors. theta energy: -47.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -618.871555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.871555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.871555 (E_RNA) where: Base-Base interactions energy: -431.762 where: short stacking energy: -180.940 Base-Backbone interact. energy: -0.722 local terms energy: -186.387876 where: bonds (distance) C4'-P energy: -40.597 bonds (distance) P-C4' energy: -26.898 flat angles C4'-P-C4' energy: -39.954 flat angles P-C4'-P energy: -30.489 tors. eta vs tors. theta energy: -48.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -562.192776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.192776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.192776 (E_RNA) where: Base-Base interactions energy: -387.075 where: short stacking energy: -158.991 Base-Backbone interact. energy: -1.304 local terms energy: -173.813513 where: bonds (distance) C4'-P energy: -35.382 bonds (distance) P-C4' energy: -29.962 flat angles C4'-P-C4' energy: -38.122 flat angles P-C4'-P energy: -26.184 tors. eta vs tors. theta energy: -44.165 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: 6 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -474.027710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.027710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.027710 (E_RNA) where: Base-Base interactions energy: -294.625 where: short stacking energy: -140.910 Base-Backbone interact. energy: -0.087 local terms energy: -179.314944 where: bonds (distance) C4'-P energy: -35.287 bonds (distance) P-C4' energy: -35.227 flat angles C4'-P-C4' energy: -41.400 flat angles P-C4'-P energy: -30.909 tors. eta vs tors. theta energy: -36.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -457.131755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.131755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.131755 (E_RNA) where: Base-Base interactions energy: -288.174 where: short stacking energy: -124.020 Base-Backbone interact. energy: -0.432 local terms energy: -168.526107 where: bonds (distance) C4'-P energy: -38.804 bonds (distance) P-C4' energy: -38.063 flat angles C4'-P-C4' energy: -35.593 flat angles P-C4'-P energy: -25.042 tors. eta vs tors. theta energy: -31.023 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: 1 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -339.564385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.564385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.564385 (E_RNA) where: Base-Base interactions energy: -198.945 where: short stacking energy: -93.397 Base-Backbone interact. energy: -1.241 local terms energy: -139.377829 where: bonds (distance) C4'-P energy: -38.279 bonds (distance) P-C4' energy: -32.486 flat angles C4'-P-C4' energy: -25.239 flat angles P-C4'-P energy: -22.767 tors. eta vs tors. theta energy: -20.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -238.234374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.234374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.234374 (E_RNA) where: Base-Base interactions energy: -121.740 where: short stacking energy: -60.255 Base-Backbone interact. energy: -1.007 local terms energy: -115.487257 where: bonds (distance) C4'-P energy: -26.196 bonds (distance) P-C4' energy: -32.871 flat angles C4'-P-C4' energy: -33.346 flat angles P-C4'-P energy: -15.623 tors. eta vs tors. theta energy: -7.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -176.417576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.417576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.417576 (E_RNA) where: Base-Base interactions energy: -64.497 where: short stacking energy: -45.626 Base-Backbone interact. energy: 0.263 local terms energy: -112.182868 where: bonds (distance) C4'-P energy: -27.121 bonds (distance) P-C4' energy: -35.301 flat angles C4'-P-C4' energy: -28.206 flat angles P-C4'-P energy: -21.682 tors. eta vs tors. theta energy: 0.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -634.223214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.223214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.223214 (E_RNA) where: Base-Base interactions energy: -444.429 where: short stacking energy: -175.024 Base-Backbone interact. energy: -0.260 local terms energy: -189.534322 where: bonds (distance) C4'-P energy: -33.668 bonds (distance) P-C4' energy: -39.014 flat angles C4'-P-C4' energy: -36.808 flat angles P-C4'-P energy: -31.469 tors. eta vs tors. theta energy: -48.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -626.403331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.403331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.403331 (E_RNA) where: Base-Base interactions energy: -438.605 where: short stacking energy: -184.283 Base-Backbone interact. energy: -1.365 local terms energy: -186.433330 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -37.578 flat angles C4'-P-C4' energy: -41.921 flat angles P-C4'-P energy: -27.341 tors. eta vs tors. theta energy: -53.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -624.815489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.815489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.815489 (E_RNA) where: Base-Base interactions energy: -427.537 where: short stacking energy: -153.914 Base-Backbone interact. energy: -2.501 local terms energy: -194.777971 where: bonds (distance) C4'-P energy: -41.772 bonds (distance) P-C4' energy: -36.313 flat angles C4'-P-C4' energy: -43.553 flat angles P-C4'-P energy: -29.119 tors. eta vs tors. theta energy: -44.020 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: 2 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -579.348942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.348942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.348942 (E_RNA) where: Base-Base interactions energy: -390.766 where: short stacking energy: -155.743 Base-Backbone interact. energy: -1.694 local terms energy: -186.889557 where: bonds (distance) C4'-P energy: -35.413 bonds (distance) P-C4' energy: -35.114 flat angles C4'-P-C4' energy: -42.223 flat angles P-C4'-P energy: -28.137 tors. eta vs tors. theta energy: -46.002 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: 5 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -566.053723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.053723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.053723 (E_RNA) where: Base-Base interactions energy: -387.213 where: short stacking energy: -166.779 Base-Backbone interact. energy: 0.486 local terms energy: -179.326737 where: bonds (distance) C4'-P energy: -24.470 bonds (distance) P-C4' energy: -35.506 flat angles C4'-P-C4' energy: -36.748 flat angles P-C4'-P energy: -28.886 tors. eta vs tors. theta energy: -53.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -483.085634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.085634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.085634 (E_RNA) where: Base-Base interactions energy: -316.425 where: short stacking energy: -137.724 Base-Backbone interact. energy: 0.475 local terms energy: -167.135448 where: bonds (distance) C4'-P energy: -26.904 bonds (distance) P-C4' energy: -33.766 flat angles C4'-P-C4' energy: -44.853 flat angles P-C4'-P energy: -23.951 tors. eta vs tors. theta energy: -37.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -441.304210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.304210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.304210 (E_RNA) where: Base-Base interactions energy: -310.011 where: short stacking energy: -120.664 Base-Backbone interact. energy: 1.837 local terms energy: -133.129665 where: bonds (distance) C4'-P energy: -24.453 bonds (distance) P-C4' energy: -34.428 flat angles C4'-P-C4' energy: -30.150 flat angles P-C4'-P energy: -20.040 tors. eta vs tors. theta energy: -24.059 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: 1 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -381.895771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.895771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.895771 (E_RNA) where: Base-Base interactions energy: -242.606 where: short stacking energy: -117.777 Base-Backbone interact. energy: -0.564 local terms energy: -138.726021 where: bonds (distance) C4'-P energy: -21.634 bonds (distance) P-C4' energy: -38.981 flat angles C4'-P-C4' energy: -34.463 flat angles P-C4'-P energy: -17.692 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: 9, replica: 4 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -214.282318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.282318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.282318 (E_RNA) where: Base-Base interactions energy: -100.407 where: short stacking energy: -53.131 Base-Backbone interact. energy: -1.368 local terms energy: -112.507135 where: bonds (distance) C4'-P energy: -42.829 bonds (distance) P-C4' energy: -31.743 flat angles C4'-P-C4' energy: -22.240 flat angles P-C4'-P energy: -16.551 tors. eta vs tors. theta energy: 0.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -247.881265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.881265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.881265 (E_RNA) where: Base-Base interactions energy: -133.505 where: short stacking energy: -74.886 Base-Backbone interact. energy: 2.356 local terms energy: -116.731732 where: bonds (distance) C4'-P energy: -36.518 bonds (distance) P-C4' energy: -29.284 flat angles C4'-P-C4' energy: -30.908 flat angles P-C4'-P energy: -22.318 tors. eta vs tors. theta energy: 2.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -622.039768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.039768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.039768 (E_RNA) where: Base-Base interactions energy: -427.968 where: short stacking energy: -173.049 Base-Backbone interact. energy: -0.721 local terms energy: -193.350592 where: bonds (distance) C4'-P energy: -35.698 bonds (distance) P-C4' energy: -39.348 flat angles C4'-P-C4' energy: -38.740 flat angles P-C4'-P energy: -29.218 tors. eta vs tors. theta energy: -50.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -626.247268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.247268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.247268 (E_RNA) where: Base-Base interactions energy: -417.195 where: short stacking energy: -181.682 Base-Backbone interact. energy: -1.029 local terms energy: -208.023409 where: bonds (distance) C4'-P energy: -37.260 bonds (distance) P-C4' energy: -40.344 flat angles C4'-P-C4' energy: -44.292 flat angles P-C4'-P energy: -27.271 tors. eta vs tors. theta energy: -58.856 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: 3 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -631.941519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.941519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.941519 (E_RNA) where: Base-Base interactions energy: -436.654 where: short stacking energy: -180.450 Base-Backbone interact. energy: -0.161 local terms energy: -195.126107 where: bonds (distance) C4'-P energy: -38.975 bonds (distance) P-C4' energy: -35.593 flat angles C4'-P-C4' energy: -35.487 flat angles P-C4'-P energy: -31.405 tors. eta vs tors. theta energy: -53.667 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: 5 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -600.741995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.741995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.741995 (E_RNA) where: Base-Base interactions energy: -405.625 where: short stacking energy: -177.575 Base-Backbone interact. energy: -0.117 local terms energy: -194.999836 where: bonds (distance) C4'-P energy: -29.425 bonds (distance) P-C4' energy: -41.862 flat angles C4'-P-C4' energy: -41.944 flat angles P-C4'-P energy: -24.775 tors. eta vs tors. theta energy: -56.994 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: 2 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -573.741511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.741511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.741511 (E_RNA) where: Base-Base interactions energy: -386.910 where: short stacking energy: -164.979 Base-Backbone interact. energy: -0.328 local terms energy: -186.504087 where: bonds (distance) C4'-P energy: -34.665 bonds (distance) P-C4' energy: -36.811 flat angles C4'-P-C4' energy: -38.246 flat angles P-C4'-P energy: -23.792 tors. eta vs tors. theta energy: -52.991 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: 6 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -472.260438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.260438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.260438 (E_RNA) where: Base-Base interactions energy: -304.309 where: short stacking energy: -136.931 Base-Backbone interact. energy: -0.607 local terms energy: -167.344510 where: bonds (distance) C4'-P energy: -34.990 bonds (distance) P-C4' energy: -36.785 flat angles C4'-P-C4' energy: -37.782 flat angles P-C4'-P energy: -26.999 tors. eta vs tors. theta energy: -30.789 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: 7, replica: 8 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -444.961431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.961431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.961431 (E_RNA) where: Base-Base interactions energy: -275.803 where: short stacking energy: -128.649 Base-Backbone interact. energy: -0.857 local terms energy: -168.301234 where: bonds (distance) C4'-P energy: -30.584 bonds (distance) P-C4' energy: -31.364 flat angles C4'-P-C4' energy: -39.023 flat angles P-C4'-P energy: -33.404 tors. eta vs tors. theta energy: -33.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -384.474635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.474635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.474635 (E_RNA) where: Base-Base interactions energy: -241.159 where: short stacking energy: -111.241 Base-Backbone interact. energy: -0.261 local terms energy: -143.054095 where: bonds (distance) C4'-P energy: -32.396 bonds (distance) P-C4' energy: -31.831 flat angles C4'-P-C4' energy: -34.115 flat angles P-C4'-P energy: -22.695 tors. eta vs tors. theta energy: -22.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -207.206122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.206122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.206122 (E_RNA) where: Base-Base interactions energy: -98.925 where: short stacking energy: -66.314 Base-Backbone interact. energy: -1.286 local terms energy: -106.994635 where: bonds (distance) C4'-P energy: -35.960 bonds (distance) P-C4' energy: -30.428 flat angles C4'-P-C4' energy: -24.011 flat angles P-C4'-P energy: -24.285 tors. eta vs tors. theta energy: 7.690 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: 9 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -310.610178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.610178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.610178 (E_RNA) where: Base-Base interactions energy: -174.404 where: short stacking energy: -90.134 Base-Backbone interact. energy: -0.260 local terms energy: -135.946165 where: bonds (distance) C4'-P energy: -29.556 bonds (distance) P-C4' energy: -23.986 flat angles C4'-P-C4' energy: -31.908 flat angles P-C4'-P energy: -26.890 tors. eta vs tors. theta energy: -23.605 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: 10 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -633.793145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.793145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.793145 (E_RNA) where: Base-Base interactions energy: -425.257 where: short stacking energy: -180.196 Base-Backbone interact. energy: -2.690 local terms energy: -205.846947 where: bonds (distance) C4'-P energy: -34.399 bonds (distance) P-C4' energy: -43.271 flat angles C4'-P-C4' energy: -45.707 flat angles P-C4'-P energy: -28.100 tors. eta vs tors. theta energy: -54.370 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: 2, replica: 7 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -625.844246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.844246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.844246 (E_RNA) where: Base-Base interactions energy: -428.240 where: short stacking energy: -185.083 Base-Backbone interact. energy: -0.307 local terms energy: -197.297559 where: bonds (distance) C4'-P energy: -35.151 bonds (distance) P-C4' energy: -38.600 flat angles C4'-P-C4' energy: -41.780 flat angles P-C4'-P energy: -30.618 tors. eta vs tors. theta energy: -51.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -627.432596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.432596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.432596 (E_RNA) where: Base-Base interactions energy: -439.287 where: short stacking energy: -180.926 Base-Backbone interact. energy: -0.819 local terms energy: -187.326720 where: bonds (distance) C4'-P energy: -36.603 bonds (distance) P-C4' energy: -29.860 flat angles C4'-P-C4' energy: -36.438 flat angles P-C4'-P energy: -31.631 tors. eta vs tors. theta energy: -52.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -579.100061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.100061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.100061 (E_RNA) where: Base-Base interactions energy: -394.123 where: short stacking energy: -161.561 Base-Backbone interact. energy: -1.485 local terms energy: -183.491887 where: bonds (distance) C4'-P energy: -35.322 bonds (distance) P-C4' energy: -37.204 flat angles C4'-P-C4' energy: -37.853 flat angles P-C4'-P energy: -26.475 tors. eta vs tors. theta energy: -46.638 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: 5, replica: 2 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -555.599234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.599234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.599234 (E_RNA) where: Base-Base interactions energy: -376.160 where: short stacking energy: -156.964 Base-Backbone interact. energy: -0.357 local terms energy: -179.082760 where: bonds (distance) C4'-P energy: -26.919 bonds (distance) P-C4' energy: -42.261 flat angles C4'-P-C4' energy: -35.832 flat angles P-C4'-P energy: -27.843 tors. eta vs tors. theta energy: -46.228 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: 6 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -478.674082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.674082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.674082 (E_RNA) where: Base-Base interactions energy: -313.367 where: short stacking energy: -141.324 Base-Backbone interact. energy: -1.800 local terms energy: -163.507803 where: bonds (distance) C4'-P energy: -36.100 bonds (distance) P-C4' energy: -34.932 flat angles C4'-P-C4' energy: -39.039 flat angles P-C4'-P energy: -19.289 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: 7, replica: 8 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -445.542105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.542105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.542105 (E_RNA) where: Base-Base interactions energy: -291.261 where: short stacking energy: -135.130 Base-Backbone interact. energy: -0.233 local terms energy: -154.047296 where: bonds (distance) C4'-P energy: -22.084 bonds (distance) P-C4' energy: -32.563 flat angles C4'-P-C4' energy: -33.253 flat angles P-C4'-P energy: -23.502 tors. eta vs tors. theta energy: -42.645 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: 1 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -365.519774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.519774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.519774 (E_RNA) where: Base-Base interactions energy: -245.067 where: short stacking energy: -107.039 Base-Backbone interact. energy: -0.434 local terms energy: -120.018462 where: bonds (distance) C4'-P energy: -19.848 bonds (distance) P-C4' energy: -39.575 flat angles C4'-P-C4' energy: -22.768 flat angles P-C4'-P energy: -13.760 tors. eta vs tors. theta energy: -24.068 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: 9, replica: 9 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -342.461021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.461021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.461021 (E_RNA) where: Base-Base interactions energy: -206.268 where: short stacking energy: -104.003 Base-Backbone interact. energy: -0.486 local terms energy: -135.706927 where: bonds (distance) C4'-P energy: -32.569 bonds (distance) P-C4' energy: -35.388 flat angles C4'-P-C4' energy: -28.990 flat angles P-C4'-P energy: -19.548 tors. eta vs tors. theta energy: -19.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -177.025895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.025895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.025895 (E_RNA) where: Base-Base interactions energy: -63.916 where: short stacking energy: -54.487 Base-Backbone interact. energy: -0.341 local terms energy: -112.768890 where: bonds (distance) C4'-P energy: -35.041 bonds (distance) P-C4' energy: -31.911 flat angles C4'-P-C4' energy: -28.334 flat angles P-C4'-P energy: -16.409 tors. eta vs tors. theta energy: -1.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -621.498367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.498367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.498367 (E_RNA) where: Base-Base interactions energy: -411.710 where: short stacking energy: -183.081 Base-Backbone interact. energy: -0.293 local terms energy: -209.495327 where: bonds (distance) C4'-P energy: -38.062 bonds (distance) P-C4' energy: -42.263 flat angles C4'-P-C4' energy: -38.913 flat angles P-C4'-P energy: -32.913 tors. eta vs tors. theta energy: -57.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -636.769841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.769841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.769841 (E_RNA) where: Base-Base interactions energy: -448.165 where: short stacking energy: -180.435 Base-Backbone interact. energy: -2.317 local terms energy: -186.288002 where: bonds (distance) C4'-P energy: -31.622 bonds (distance) P-C4' energy: -41.363 flat angles C4'-P-C4' energy: -30.634 flat angles P-C4'-P energy: -31.468 tors. eta vs tors. theta energy: -51.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -612.546916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.546916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.546916 (E_RNA) where: Base-Base interactions energy: -419.421 where: short stacking energy: -173.328 Base-Backbone interact. energy: -0.692 local terms energy: -192.434193 where: bonds (distance) C4'-P energy: -32.289 bonds (distance) P-C4' energy: -40.603 flat angles C4'-P-C4' energy: -38.832 flat angles P-C4'-P energy: -27.699 tors. eta vs tors. theta energy: -53.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -586.967380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.967380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.967380 (E_RNA) where: Base-Base interactions energy: -399.916 where: short stacking energy: -172.534 Base-Backbone interact. energy: -0.079 local terms energy: -186.972573 where: bonds (distance) C4'-P energy: -34.527 bonds (distance) P-C4' energy: -34.850 flat angles C4'-P-C4' energy: -38.093 flat angles P-C4'-P energy: -23.015 tors. eta vs tors. theta energy: -56.487 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: 5, replica: 2 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -554.974883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.974883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.974883 (E_RNA) where: Base-Base interactions energy: -383.261 where: short stacking energy: -154.564 Base-Backbone interact. energy: -1.505 local terms energy: -170.208708 where: bonds (distance) C4'-P energy: -39.603 bonds (distance) P-C4' energy: -28.929 flat angles C4'-P-C4' energy: -37.416 flat angles P-C4'-P energy: -22.173 tors. eta vs tors. theta energy: -42.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -426.076975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.076975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.076975 (E_RNA) where: Base-Base interactions energy: -273.782 where: short stacking energy: -117.676 Base-Backbone interact. energy: -1.043 local terms energy: -151.251605 where: bonds (distance) C4'-P energy: -39.359 bonds (distance) P-C4' energy: -35.569 flat angles C4'-P-C4' energy: -28.023 flat angles P-C4'-P energy: -21.156 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: 7, replica: 6 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -430.111655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.111655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.111655 (E_RNA) where: Base-Base interactions energy: -275.835 where: short stacking energy: -124.551 Base-Backbone interact. energy: -0.621 local terms energy: -153.655276 where: bonds (distance) C4'-P energy: -28.240 bonds (distance) P-C4' energy: -36.748 flat angles C4'-P-C4' energy: -32.897 flat angles P-C4'-P energy: -27.392 tors. eta vs tors. theta energy: -28.379 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: 8, replica: 1 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -382.439743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.439743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.439743 (E_RNA) where: Base-Base interactions energy: -238.953 where: short stacking energy: -114.883 Base-Backbone interact. energy: -0.902 local terms energy: -142.584703 where: bonds (distance) C4'-P energy: -28.047 bonds (distance) P-C4' energy: -39.779 flat angles C4'-P-C4' energy: -24.825 flat angles P-C4'-P energy: -22.747 tors. eta vs tors. theta energy: -27.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -329.262117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.262117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.262117 (E_RNA) where: Base-Base interactions energy: -202.789 where: short stacking energy: -91.365 Base-Backbone interact. energy: -0.562 local terms energy: -125.911358 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -30.552 flat angles C4'-P-C4' energy: -37.800 flat angles P-C4'-P energy: -17.309 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: 10, replica: 4 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -187.394642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.394642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.394642 (E_RNA) where: Base-Base interactions energy: -71.391 where: short stacking energy: -69.564 Base-Backbone interact. energy: 2.194 local terms energy: -118.197589 where: bonds (distance) C4'-P energy: -25.999 bonds (distance) P-C4' energy: -25.695 flat angles C4'-P-C4' energy: -37.776 flat angles P-C4'-P energy: -17.284 tors. eta vs tors. theta energy: -11.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -641.168966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.168966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.168966 (E_RNA) where: Base-Base interactions energy: -449.968 where: short stacking energy: -185.714 Base-Backbone interact. energy: -1.093 local terms energy: -190.107794 where: bonds (distance) C4'-P energy: -39.873 bonds (distance) P-C4' energy: -34.118 flat angles C4'-P-C4' energy: -37.962 flat angles P-C4'-P energy: -25.868 tors. eta vs tors. theta energy: -52.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -608.834908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.834908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.834908 (E_RNA) where: Base-Base interactions energy: -409.303 where: short stacking energy: -184.178 Base-Backbone interact. energy: -0.145 local terms energy: -199.386043 where: bonds (distance) C4'-P energy: -38.660 bonds (distance) P-C4' energy: -41.351 flat angles C4'-P-C4' energy: -39.750 flat angles P-C4'-P energy: -26.571 tors. eta vs tors. theta energy: -53.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -599.147924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.147924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.147924 (E_RNA) where: Base-Base interactions energy: -415.396 where: short stacking energy: -176.489 Base-Backbone interact. energy: -0.337 local terms energy: -183.415019 where: bonds (distance) C4'-P energy: -36.797 bonds (distance) P-C4' energy: -32.759 flat angles C4'-P-C4' energy: -37.010 flat angles P-C4'-P energy: -25.866 tors. eta vs tors. theta energy: -50.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -601.042712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.042712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.042712 (E_RNA) where: Base-Base interactions energy: -419.142 where: short stacking energy: -182.012 Base-Backbone interact. energy: -0.142 local terms energy: -181.758705 where: bonds (distance) C4'-P energy: -30.791 bonds (distance) P-C4' energy: -34.242 flat angles C4'-P-C4' energy: -41.658 flat angles P-C4'-P energy: -25.462 tors. eta vs tors. theta energy: -49.605 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: 2 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -572.983195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.983195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.983195 (E_RNA) where: Base-Base interactions energy: -392.798 where: short stacking energy: -160.948 Base-Backbone interact. energy: -3.009 local terms energy: -177.176477 where: bonds (distance) C4'-P energy: -27.289 bonds (distance) P-C4' energy: -36.148 flat angles C4'-P-C4' energy: -38.815 flat angles P-C4'-P energy: -26.651 tors. eta vs tors. theta energy: -48.274 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: 8 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -460.290248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.290248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.290248 (E_RNA) where: Base-Base interactions energy: -308.275 where: short stacking energy: -131.762 Base-Backbone interact. energy: -0.263 local terms energy: -151.751785 where: bonds (distance) C4'-P energy: -30.438 bonds (distance) P-C4' energy: -35.409 flat angles C4'-P-C4' energy: -30.907 flat angles P-C4'-P energy: -28.320 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: 7, replica: 6 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -492.022903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.022903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.022903 (E_RNA) where: Base-Base interactions energy: -331.006 where: short stacking energy: -146.540 Base-Backbone interact. energy: 0.775 local terms energy: -161.792596 where: bonds (distance) C4'-P energy: -27.922 bonds (distance) P-C4' energy: -37.155 flat angles C4'-P-C4' energy: -33.100 flat angles P-C4'-P energy: -32.050 tors. eta vs tors. theta energy: -31.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -351.624579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.624579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.624579 (E_RNA) where: Base-Base interactions energy: -219.698 where: short stacking energy: -84.282 Base-Backbone interact. energy: -0.940 local terms energy: -130.986268 where: bonds (distance) C4'-P energy: -27.503 bonds (distance) P-C4' energy: -29.464 flat angles C4'-P-C4' energy: -24.671 flat angles P-C4'-P energy: -26.006 tors. eta vs tors. theta energy: -23.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -334.666173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.666173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.666173 (E_RNA) where: Base-Base interactions energy: -221.894 where: short stacking energy: -97.613 Base-Backbone interact. energy: -0.463 local terms energy: -112.309562 where: bonds (distance) C4'-P energy: -21.293 bonds (distance) P-C4' energy: -22.617 flat angles C4'-P-C4' energy: -38.833 flat angles P-C4'-P energy: -11.838 tors. eta vs tors. theta energy: -17.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -194.831245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.831245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.831245 (E_RNA) where: Base-Base interactions energy: -99.513 where: short stacking energy: -47.424 Base-Backbone interact. energy: -2.052 local terms energy: -93.265979 where: bonds (distance) C4'-P energy: -26.147 bonds (distance) P-C4' energy: -26.075 flat angles C4'-P-C4' energy: -32.527 flat angles P-C4'-P energy: -12.283 tors. eta vs tors. theta energy: 3.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -661.072687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.072687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.072687 (E_RNA) where: Base-Base interactions energy: -462.167 where: short stacking energy: -189.535 Base-Backbone interact. energy: -0.782 local terms energy: -198.123349 where: bonds (distance) C4'-P energy: -37.290 bonds (distance) P-C4' energy: -39.701 flat angles C4'-P-C4' energy: -41.998 flat angles P-C4'-P energy: -25.953 tors. eta vs tors. theta energy: -53.181 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: 5 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -623.343056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.343056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.343056 (E_RNA) where: Base-Base interactions energy: -426.063 where: short stacking energy: -175.514 Base-Backbone interact. energy: -1.833 local terms energy: -195.447526 where: bonds (distance) C4'-P energy: -37.037 bonds (distance) P-C4' energy: -40.850 flat angles C4'-P-C4' energy: -41.682 flat angles P-C4'-P energy: -25.210 tors. eta vs tors. theta energy: -50.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -600.819241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.819241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.819241 (E_RNA) where: Base-Base interactions energy: -417.413 where: short stacking energy: -180.664 Base-Backbone interact. energy: 1.275 local terms energy: -184.681334 where: bonds (distance) C4'-P energy: -33.988 bonds (distance) P-C4' energy: -31.216 flat angles C4'-P-C4' energy: -40.101 flat angles P-C4'-P energy: -24.747 tors. eta vs tors. theta energy: -54.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -597.660462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.660462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.660462 (E_RNA) where: Base-Base interactions energy: -413.705 where: short stacking energy: -172.299 Base-Backbone interact. energy: -0.072 local terms energy: -183.883391 where: bonds (distance) C4'-P energy: -39.685 bonds (distance) P-C4' energy: -38.719 flat angles C4'-P-C4' energy: -36.460 flat angles P-C4'-P energy: -20.293 tors. eta vs tors. theta energy: -48.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -576.016982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.016982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.016982 (E_RNA) where: Base-Base interactions energy: -390.643 where: short stacking energy: -144.739 Base-Backbone interact. energy: -0.958 local terms energy: -184.416028 where: bonds (distance) C4'-P energy: -29.338 bonds (distance) P-C4' energy: -45.068 flat angles C4'-P-C4' energy: -41.329 flat angles P-C4'-P energy: -21.748 tors. eta vs tors. theta energy: -46.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -461.527476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.527476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.527476 (E_RNA) where: Base-Base interactions energy: -296.109 where: short stacking energy: -129.644 Base-Backbone interact. energy: -1.620 local terms energy: -163.798697 where: bonds (distance) C4'-P energy: -38.906 bonds (distance) P-C4' energy: -36.015 flat angles C4'-P-C4' energy: -29.807 flat angles P-C4'-P energy: -28.854 tors. eta vs tors. theta energy: -30.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -455.986161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.986161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.986161 (E_RNA) where: Base-Base interactions energy: -305.011 where: short stacking energy: -150.042 Base-Backbone interact. energy: 0.603 local terms energy: -151.577718 where: bonds (distance) C4'-P energy: -33.809 bonds (distance) P-C4' energy: -27.158 flat angles C4'-P-C4' energy: -31.692 flat angles P-C4'-P energy: -23.856 tors. eta vs tors. theta energy: -35.063 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: 9 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -356.385629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.385629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.385629 (E_RNA) where: Base-Base interactions energy: -225.583 where: short stacking energy: -103.398 Base-Backbone interact. energy: 0.999 local terms energy: -131.801264 where: bonds (distance) C4'-P energy: -38.636 bonds (distance) P-C4' energy: -30.740 flat angles C4'-P-C4' energy: -28.057 flat angles P-C4'-P energy: -17.340 tors. eta vs tors. theta energy: -17.029 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: 1 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -343.558932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.558932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.558932 (E_RNA) where: Base-Base interactions energy: -207.958 where: short stacking energy: -97.033 Base-Backbone interact. energy: -0.602 local terms energy: -134.998791 where: bonds (distance) C4'-P energy: -33.673 bonds (distance) P-C4' energy: -39.630 flat angles C4'-P-C4' energy: -23.758 flat angles P-C4'-P energy: -15.445 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: 10, replica: 4 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -263.022326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.022326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.022326 (E_RNA) where: Base-Base interactions energy: -134.749 where: short stacking energy: -64.374 Base-Backbone interact. energy: -0.230 local terms energy: -128.043683 where: bonds (distance) C4'-P energy: -32.635 bonds (distance) P-C4' energy: -28.684 flat angles C4'-P-C4' energy: -29.509 flat angles P-C4'-P energy: -24.874 tors. eta vs tors. theta energy: -12.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -658.833769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.833769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.833769 (E_RNA) where: Base-Base interactions energy: -452.601 where: short stacking energy: -195.866 Base-Backbone interact. energy: 0.169 local terms energy: -206.401495 where: bonds (distance) C4'-P energy: -38.416 bonds (distance) P-C4' energy: -36.602 flat angles C4'-P-C4' energy: -47.572 flat angles P-C4'-P energy: -28.550 tors. eta vs tors. theta energy: -55.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -636.357715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.357715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.357715 (E_RNA) where: Base-Base interactions energy: -441.553 where: short stacking energy: -196.999 Base-Backbone interact. energy: 1.670 local terms energy: -196.474677 where: bonds (distance) C4'-P energy: -34.163 bonds (distance) P-C4' energy: -36.247 flat angles C4'-P-C4' energy: -39.120 flat angles P-C4'-P energy: -33.267 tors. eta vs tors. theta energy: -53.677 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: 3, replica: 7 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -599.520268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.520268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.520268 (E_RNA) where: Base-Base interactions energy: -413.014 where: short stacking energy: -167.699 Base-Backbone interact. energy: -0.256 local terms energy: -186.250672 where: bonds (distance) C4'-P energy: -26.761 bonds (distance) P-C4' energy: -41.745 flat angles C4'-P-C4' energy: -40.369 flat angles P-C4'-P energy: -27.071 tors. eta vs tors. theta energy: -50.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -566.453905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.453905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.453905 (E_RNA) where: Base-Base interactions energy: -376.465 where: short stacking energy: -162.991 Base-Backbone interact. energy: -0.188 local terms energy: -189.799941 where: bonds (distance) C4'-P energy: -33.083 bonds (distance) P-C4' energy: -37.794 flat angles C4'-P-C4' energy: -43.644 flat angles P-C4'-P energy: -29.049 tors. eta vs tors. theta energy: -46.230 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: 2 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -571.750576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.750576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.750576 (E_RNA) where: Base-Base interactions energy: -393.031 where: short stacking energy: -160.611 Base-Backbone interact. energy: -0.812 local terms energy: -177.907530 where: bonds (distance) C4'-P energy: -35.402 bonds (distance) P-C4' energy: -31.332 flat angles C4'-P-C4' energy: -40.745 flat angles P-C4'-P energy: -24.990 tors. eta vs tors. theta energy: -45.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -454.838158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.838158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.838158 (E_RNA) where: Base-Base interactions energy: -296.650 where: short stacking energy: -130.436 Base-Backbone interact. energy: 1.058 local terms energy: -159.246933 where: bonds (distance) C4'-P energy: -30.939 bonds (distance) P-C4' energy: -35.425 flat angles C4'-P-C4' energy: -36.126 flat angles P-C4'-P energy: -23.272 tors. eta vs tors. theta energy: -33.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -428.326450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.326450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.326450 (E_RNA) where: Base-Base interactions energy: -282.127 where: short stacking energy: -127.655 Base-Backbone interact. energy: -1.433 local terms energy: -144.766563 where: bonds (distance) C4'-P energy: -30.102 bonds (distance) P-C4' energy: -26.530 flat angles C4'-P-C4' energy: -36.203 flat angles P-C4'-P energy: -25.836 tors. eta vs tors. theta energy: -26.095 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: 8, replica: 9 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -365.427913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.427913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.427913 (E_RNA) where: Base-Base interactions energy: -236.250 where: short stacking energy: -128.119 Base-Backbone interact. energy: -0.609 local terms energy: -128.569099 where: bonds (distance) C4'-P energy: -30.334 bonds (distance) P-C4' energy: -15.779 flat angles C4'-P-C4' energy: -33.385 flat angles P-C4'-P energy: -22.003 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: 9, replica: 1 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -336.925125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.925125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.925125 (E_RNA) where: Base-Base interactions energy: -189.165 where: short stacking energy: -91.286 Base-Backbone interact. energy: -0.354 local terms energy: -147.406311 where: bonds (distance) C4'-P energy: -36.003 bonds (distance) P-C4' energy: -35.961 flat angles C4'-P-C4' energy: -30.908 flat angles P-C4'-P energy: -17.042 tors. eta vs tors. theta energy: -27.492 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: 4 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -205.465255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.465255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.465255 (E_RNA) where: Base-Base interactions energy: -106.390 where: short stacking energy: -62.009 Base-Backbone interact. energy: -0.515 local terms energy: -98.560486 where: bonds (distance) C4'-P energy: -32.372 bonds (distance) P-C4' energy: -30.640 flat angles C4'-P-C4' energy: -31.103 flat angles P-C4'-P energy: -10.384 tors. eta vs tors. theta energy: 5.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -652.948156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.948156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.948156 (E_RNA) where: Base-Base interactions energy: -464.178 where: short stacking energy: -186.088 Base-Backbone interact. energy: 0.286 local terms energy: -189.056817 where: bonds (distance) C4'-P energy: -31.867 bonds (distance) P-C4' energy: -40.470 flat angles C4'-P-C4' energy: -35.227 flat angles P-C4'-P energy: -24.983 tors. eta vs tors. theta energy: -56.510 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: 3 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -653.639738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.639738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.639738 (E_RNA) where: Base-Base interactions energy: -450.400 where: short stacking energy: -186.568 Base-Backbone interact. energy: -0.144 local terms energy: -203.095017 where: bonds (distance) C4'-P energy: -36.709 bonds (distance) P-C4' energy: -37.784 flat angles C4'-P-C4' energy: -44.081 flat angles P-C4'-P energy: -32.909 tors. eta vs tors. theta energy: -51.611 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: 7 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -611.348722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.348722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.348722 (E_RNA) where: Base-Base interactions energy: -412.061 where: short stacking energy: -170.486 Base-Backbone interact. energy: -0.792 local terms energy: -198.495994 where: bonds (distance) C4'-P energy: -41.273 bonds (distance) P-C4' energy: -40.191 flat angles C4'-P-C4' energy: -40.501 flat angles P-C4'-P energy: -27.568 tors. eta vs tors. theta energy: -48.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -576.592601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.592601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.592601 (E_RNA) where: Base-Base interactions energy: -390.114 where: short stacking energy: -165.256 Base-Backbone interact. energy: -1.402 local terms energy: -185.077247 where: bonds (distance) C4'-P energy: -37.527 bonds (distance) P-C4' energy: -32.593 flat angles C4'-P-C4' energy: -36.734 flat angles P-C4'-P energy: -28.488 tors. eta vs tors. theta energy: -49.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -586.767896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.767896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.767896 (E_RNA) where: Base-Base interactions energy: -407.721 where: short stacking energy: -178.007 Base-Backbone interact. energy: 0.697 local terms energy: -179.744367 where: bonds (distance) C4'-P energy: -29.039 bonds (distance) P-C4' energy: -33.369 flat angles C4'-P-C4' energy: -39.340 flat angles P-C4'-P energy: -28.209 tors. eta vs tors. theta energy: -49.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -460.388272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.388272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.388272 (E_RNA) where: Base-Base interactions energy: -290.964 where: short stacking energy: -132.182 Base-Backbone interact. energy: -0.407 local terms energy: -169.016891 where: bonds (distance) C4'-P energy: -36.022 bonds (distance) P-C4' energy: -29.149 flat angles C4'-P-C4' energy: -37.032 flat angles P-C4'-P energy: -26.291 tors. eta vs tors. theta energy: -40.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -393.336034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.336034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.336034 (E_RNA) where: Base-Base interactions energy: -258.536 where: short stacking energy: -122.130 Base-Backbone interact. energy: -0.509 local terms energy: -134.290774 where: bonds (distance) C4'-P energy: -32.632 bonds (distance) P-C4' energy: -24.918 flat angles C4'-P-C4' energy: -32.909 flat angles P-C4'-P energy: -20.284 tors. eta vs tors. theta energy: -23.549 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: 8, replica: 9 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -318.910183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.910183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.910183 (E_RNA) where: Base-Base interactions energy: -201.374 where: short stacking energy: -95.665 Base-Backbone interact. energy: 0.776 local terms energy: -118.311956 where: bonds (distance) C4'-P energy: -34.495 bonds (distance) P-C4' energy: -32.740 flat angles C4'-P-C4' energy: -24.791 flat angles P-C4'-P energy: -18.461 tors. eta vs tors. theta energy: -7.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -356.124181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.124181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.124181 (E_RNA) where: Base-Base interactions energy: -203.161 where: short stacking energy: -94.696 Base-Backbone interact. energy: -0.845 local terms energy: -152.117748 where: bonds (distance) C4'-P energy: -35.896 bonds (distance) P-C4' energy: -32.804 flat angles C4'-P-C4' energy: -29.124 flat angles P-C4'-P energy: -29.075 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: 10, replica: 4 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -161.443311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.443311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.443311 (E_RNA) where: Base-Base interactions energy: -57.034 where: short stacking energy: -45.062 Base-Backbone interact. energy: -0.564 local terms energy: -103.845530 where: bonds (distance) C4'-P energy: -30.201 bonds (distance) P-C4' energy: -29.483 flat angles C4'-P-C4' energy: -34.289 flat angles P-C4'-P energy: -16.816 tors. eta vs tors. theta energy: 6.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -652.321497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.321497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.321497 (E_RNA) where: Base-Base interactions energy: -443.649 where: short stacking energy: -187.251 Base-Backbone interact. energy: -2.025 local terms energy: -206.646809 where: bonds (distance) C4'-P energy: -38.185 bonds (distance) P-C4' energy: -38.641 flat angles C4'-P-C4' energy: -43.336 flat angles P-C4'-P energy: -35.274 tors. eta vs tors. theta energy: -51.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -654.197175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.197175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.197175 (E_RNA) where: Base-Base interactions energy: -452.462 where: short stacking energy: -187.092 Base-Backbone interact. energy: 0.697 local terms energy: -202.432327 where: bonds (distance) C4'-P energy: -38.551 bonds (distance) P-C4' energy: -40.485 flat angles C4'-P-C4' energy: -45.112 flat angles P-C4'-P energy: -26.211 tors. eta vs tors. theta energy: -52.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -597.784862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.784862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.784862 (E_RNA) where: Base-Base interactions energy: -411.878 where: short stacking energy: -166.406 Base-Backbone interact. energy: -0.412 local terms energy: -185.494566 where: bonds (distance) C4'-P energy: -38.245 bonds (distance) P-C4' energy: -30.230 flat angles C4'-P-C4' energy: -42.437 flat angles P-C4'-P energy: -19.152 tors. eta vs tors. theta energy: -55.431 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: 2 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -570.406713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.406713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.406713 (E_RNA) where: Base-Base interactions energy: -393.280 where: short stacking energy: -153.807 Base-Backbone interact. energy: -1.160 local terms energy: -175.966863 where: bonds (distance) C4'-P energy: -31.656 bonds (distance) P-C4' energy: -38.025 flat angles C4'-P-C4' energy: -37.976 flat angles P-C4'-P energy: -28.680 tors. eta vs tors. theta energy: -39.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -577.719662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.719662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.719662 (E_RNA) where: Base-Base interactions energy: -392.517 where: short stacking energy: -169.951 Base-Backbone interact. energy: -0.163 local terms energy: -185.039122 where: bonds (distance) C4'-P energy: -30.015 bonds (distance) P-C4' energy: -33.424 flat angles C4'-P-C4' energy: -38.998 flat angles P-C4'-P energy: -24.241 tors. eta vs tors. theta energy: -58.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -457.246798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.246798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.246798 (E_RNA) where: Base-Base interactions energy: -290.016 where: short stacking energy: -126.108 Base-Backbone interact. energy: 2.244 local terms energy: -169.474471 where: bonds (distance) C4'-P energy: -38.383 bonds (distance) P-C4' energy: -34.915 flat angles C4'-P-C4' energy: -36.903 flat angles P-C4'-P energy: -30.320 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: 7, replica: 8 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -405.866207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.866207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.866207 (E_RNA) where: Base-Base interactions energy: -256.074 where: short stacking energy: -127.483 Base-Backbone interact. energy: 2.799 local terms energy: -152.590556 where: bonds (distance) C4'-P energy: -35.290 bonds (distance) P-C4' energy: -28.133 flat angles C4'-P-C4' energy: -38.089 flat angles P-C4'-P energy: -26.498 tors. eta vs tors. theta energy: -24.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -331.904723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.904723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.904723 (E_RNA) where: Base-Base interactions energy: -202.004 where: short stacking energy: -100.218 Base-Backbone interact. energy: 0.578 local terms energy: -130.479456 where: bonds (distance) C4'-P energy: -26.829 bonds (distance) P-C4' energy: -30.302 flat angles C4'-P-C4' energy: -28.652 flat angles P-C4'-P energy: -19.248 tors. eta vs tors. theta energy: -25.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -269.025320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.025320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.025320 (E_RNA) where: Base-Base interactions energy: -143.851 where: short stacking energy: -71.342 Base-Backbone interact. energy: 3.070 local terms energy: -128.243735 where: bonds (distance) C4'-P energy: -33.917 bonds (distance) P-C4' energy: -30.570 flat angles C4'-P-C4' energy: -23.442 flat angles P-C4'-P energy: -25.118 tors. eta vs tors. theta energy: -15.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -164.991944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.991944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.991944 (E_RNA) where: Base-Base interactions energy: -69.945 where: short stacking energy: -59.705 Base-Backbone interact. energy: 0.234 local terms energy: -95.280734 where: bonds (distance) C4'-P energy: -22.249 bonds (distance) P-C4' energy: -27.209 flat angles C4'-P-C4' energy: -26.204 flat angles P-C4'-P energy: -16.620 tors. eta vs tors. theta energy: -2.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -654.110966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.110966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.110966 (E_RNA) where: Base-Base interactions energy: -448.198 where: short stacking energy: -192.051 Base-Backbone interact. energy: 0.137 local terms energy: -206.050344 where: bonds (distance) C4'-P energy: -35.541 bonds (distance) P-C4' energy: -42.463 flat angles C4'-P-C4' energy: -40.852 flat angles P-C4'-P energy: -29.278 tors. eta vs tors. theta energy: -57.917 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: 3 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -647.044315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.044315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.044315 (E_RNA) where: Base-Base interactions energy: -445.398 where: short stacking energy: -182.782 Base-Backbone interact. energy: -2.211 local terms energy: -199.435121 where: bonds (distance) C4'-P energy: -43.040 bonds (distance) P-C4' energy: -34.591 flat angles C4'-P-C4' energy: -39.987 flat angles P-C4'-P energy: -30.796 tors. eta vs tors. theta energy: -51.020 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: 3, replica: 7 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -594.400447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.400447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.400447 (E_RNA) where: Base-Base interactions energy: -398.890 where: short stacking energy: -166.014 Base-Backbone interact. energy: 1.694 local terms energy: -197.204408 where: bonds (distance) C4'-P energy: -40.956 bonds (distance) P-C4' energy: -35.421 flat angles C4'-P-C4' energy: -40.684 flat angles P-C4'-P energy: -28.615 tors. eta vs tors. theta energy: -51.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -576.035552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.035552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.035552 (E_RNA) where: Base-Base interactions energy: -388.086 where: short stacking energy: -165.165 Base-Backbone interact. energy: -0.018 local terms energy: -187.931710 where: bonds (distance) C4'-P energy: -37.485 bonds (distance) P-C4' energy: -42.775 flat angles C4'-P-C4' energy: -35.459 flat angles P-C4'-P energy: -23.610 tors. eta vs tors. theta energy: -48.602 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: 5, replica: 2 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -553.432607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.432607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.432607 (E_RNA) where: Base-Base interactions energy: -375.403 where: short stacking energy: -152.108 Base-Backbone interact. energy: 2.681 local terms energy: -180.710131 where: bonds (distance) C4'-P energy: -36.180 bonds (distance) P-C4' energy: -37.870 flat angles C4'-P-C4' energy: -39.983 flat angles P-C4'-P energy: -20.630 tors. eta vs tors. theta energy: -46.047 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: 6, replica: 6 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -445.941646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.941646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.941646 (E_RNA) where: Base-Base interactions energy: -309.355 where: short stacking energy: -133.046 Base-Backbone interact. energy: 0.771 local terms energy: -137.357061 where: bonds (distance) C4'-P energy: -30.729 bonds (distance) P-C4' energy: -26.969 flat angles C4'-P-C4' energy: -32.266 flat angles P-C4'-P energy: -21.222 tors. eta vs tors. theta energy: -26.171 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: 377 Temperature: 1.200000 Total energy: -400.577992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.577992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.577992 (E_RNA) where: Base-Base interactions energy: -247.374 where: short stacking energy: -112.179 Base-Backbone interact. energy: 0.299 local terms energy: -153.502313 where: bonds (distance) C4'-P energy: -31.898 bonds (distance) P-C4' energy: -36.705 flat angles C4'-P-C4' energy: -38.130 flat angles P-C4'-P energy: -21.398 tors. eta vs tors. theta energy: -25.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -346.201912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.201912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.201912 (E_RNA) where: Base-Base interactions energy: -211.280 where: short stacking energy: -100.199 Base-Backbone interact. energy: 2.348 local terms energy: -137.269753 where: bonds (distance) C4'-P energy: -23.166 bonds (distance) P-C4' energy: -29.866 flat angles C4'-P-C4' energy: -40.863 flat angles P-C4'-P energy: -17.916 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: 9, replica: 1 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -272.367121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.367121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.367121 (E_RNA) where: Base-Base interactions energy: -141.640 where: short stacking energy: -85.772 Base-Backbone interact. energy: 0.533 local terms energy: -131.260532 where: bonds (distance) C4'-P energy: -27.011 bonds (distance) P-C4' energy: -33.205 flat angles C4'-P-C4' energy: -33.622 flat angles P-C4'-P energy: -24.558 tors. eta vs tors. theta energy: -12.864 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: 4 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -159.207745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.207745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.207745 (E_RNA) where: Base-Base interactions energy: -58.395 where: short stacking energy: -56.284 Base-Backbone interact. energy: -0.514 local terms energy: -100.298559 where: bonds (distance) C4'-P energy: -22.767 bonds (distance) P-C4' energy: -22.363 flat angles C4'-P-C4' energy: -27.817 flat angles P-C4'-P energy: -26.839 tors. eta vs tors. theta energy: -0.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -661.085088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.085088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.085088 (E_RNA) where: Base-Base interactions energy: -459.572 where: short stacking energy: -191.785 Base-Backbone interact. energy: -2.396 local terms energy: -199.117265 where: bonds (distance) C4'-P energy: -32.604 bonds (distance) P-C4' energy: -42.602 flat angles C4'-P-C4' energy: -44.960 flat angles P-C4'-P energy: -25.919 tors. eta vs tors. theta energy: -53.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -634.201032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.201032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.201032 (E_RNA) where: Base-Base interactions energy: -429.160 where: short stacking energy: -186.660 Base-Backbone interact. energy: -0.564 local terms energy: -204.476463 where: bonds (distance) C4'-P energy: -36.067 bonds (distance) P-C4' energy: -36.237 flat angles C4'-P-C4' energy: -45.273 flat angles P-C4'-P energy: -28.244 tors. eta vs tors. theta energy: -58.655 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: 3, replica: 7 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -598.776954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.776954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.776954 (E_RNA) where: Base-Base interactions energy: -408.060 where: short stacking energy: -179.202 Base-Backbone interact. energy: -0.170 local terms energy: -190.546250 where: bonds (distance) C4'-P energy: -27.598 bonds (distance) P-C4' energy: -38.155 flat angles C4'-P-C4' energy: -38.358 flat angles P-C4'-P energy: -30.489 tors. eta vs tors. theta energy: -55.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -557.220010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.220010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.220010 (E_RNA) where: Base-Base interactions energy: -376.230 where: short stacking energy: -172.937 Base-Backbone interact. energy: -0.479 local terms energy: -180.510788 where: bonds (distance) C4'-P energy: -27.468 bonds (distance) P-C4' energy: -34.070 flat angles C4'-P-C4' energy: -42.308 flat angles P-C4'-P energy: -26.427 tors. eta vs tors. theta energy: -50.238 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: 2 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -556.670503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.670503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.670503 (E_RNA) where: Base-Base interactions energy: -388.486 where: short stacking energy: -151.721 Base-Backbone interact. energy: 1.012 local terms energy: -169.196046 where: bonds (distance) C4'-P energy: -38.635 bonds (distance) P-C4' energy: -31.177 flat angles C4'-P-C4' energy: -30.211 flat angles P-C4'-P energy: -28.299 tors. eta vs tors. theta energy: -40.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -480.426585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.426585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.426585 (E_RNA) where: Base-Base interactions energy: -311.241 where: short stacking energy: -148.219 Base-Backbone interact. energy: -1.457 local terms energy: -167.727724 where: bonds (distance) C4'-P energy: -32.988 bonds (distance) P-C4' energy: -38.771 flat angles C4'-P-C4' energy: -33.294 flat angles P-C4'-P energy: -24.077 tors. eta vs tors. theta energy: -38.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -411.904181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.904181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.904181 (E_RNA) where: Base-Base interactions energy: -264.960 where: short stacking energy: -121.829 Base-Backbone interact. energy: -1.605 local terms energy: -145.339157 where: bonds (distance) C4'-P energy: -37.780 bonds (distance) P-C4' energy: -35.139 flat angles C4'-P-C4' energy: -38.744 flat angles P-C4'-P energy: -15.194 tors. eta vs tors. theta energy: -18.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -349.691825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.691825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.691825 (E_RNA) where: Base-Base interactions energy: -200.117 where: short stacking energy: -101.810 Base-Backbone interact. energy: 1.548 local terms energy: -151.122779 where: bonds (distance) C4'-P energy: -28.505 bonds (distance) P-C4' energy: -41.301 flat angles C4'-P-C4' energy: -36.877 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: -20.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -349.943331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.943331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.943331 (E_RNA) where: Base-Base interactions energy: -228.750 where: short stacking energy: -115.100 Base-Backbone interact. energy: 0.575 local terms energy: -121.768856 where: bonds (distance) C4'-P energy: -31.142 bonds (distance) P-C4' energy: -22.609 flat angles C4'-P-C4' energy: -28.609 flat angles P-C4'-P energy: -14.801 tors. eta vs tors. theta energy: -24.608 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: 4 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -161.674444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.674444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.674444 (E_RNA) where: Base-Base interactions energy: -59.116 where: short stacking energy: -56.795 Base-Backbone interact. energy: -0.532 local terms energy: -102.027044 where: bonds (distance) C4'-P energy: -27.547 bonds (distance) P-C4' energy: -33.275 flat angles C4'-P-C4' energy: -19.111 flat angles P-C4'-P energy: -16.491 tors. eta vs tors. theta energy: -5.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -670.611790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.611790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.611790 (E_RNA) where: Base-Base interactions energy: -465.665 where: short stacking energy: -197.960 Base-Backbone interact. energy: -1.077 local terms energy: -203.869801 where: bonds (distance) C4'-P energy: -40.314 bonds (distance) P-C4' energy: -41.971 flat angles C4'-P-C4' energy: -37.541 flat angles P-C4'-P energy: -26.538 tors. eta vs tors. theta energy: -57.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -627.766964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.766964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.766964 (E_RNA) where: Base-Base interactions energy: -433.969 where: short stacking energy: -183.040 Base-Backbone interact. energy: -1.278 local terms energy: -192.520123 where: bonds (distance) C4'-P energy: -32.451 bonds (distance) P-C4' energy: -39.123 flat angles C4'-P-C4' energy: -35.853 flat angles P-C4'-P energy: -29.622 tors. eta vs tors. theta energy: -55.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -615.388002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.388002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.388002 (E_RNA) where: Base-Base interactions energy: -420.136 where: short stacking energy: -183.446 Base-Backbone interact. energy: 0.388 local terms energy: -195.640728 where: bonds (distance) C4'-P energy: -34.214 bonds (distance) P-C4' energy: -37.760 flat angles C4'-P-C4' energy: -37.838 flat angles P-C4'-P energy: -30.062 tors. eta vs tors. theta energy: -55.767 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: 10 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -567.221528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.221528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.221528 (E_RNA) where: Base-Base interactions energy: -373.081 where: short stacking energy: -165.477 Base-Backbone interact. energy: -1.825 local terms energy: -192.315690 where: bonds (distance) C4'-P energy: -39.298 bonds (distance) P-C4' energy: -30.578 flat angles C4'-P-C4' energy: -42.293 flat angles P-C4'-P energy: -27.251 tors. eta vs tors. theta energy: -52.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -566.795637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.795637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.795637 (E_RNA) where: Base-Base interactions energy: -399.464 where: short stacking energy: -171.627 Base-Backbone interact. energy: -0.793 local terms energy: -166.538171 where: bonds (distance) C4'-P energy: -22.803 bonds (distance) P-C4' energy: -39.378 flat angles C4'-P-C4' energy: -37.005 flat angles P-C4'-P energy: -21.647 tors. eta vs tors. theta energy: -45.705 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: 6 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -474.580148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.580148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.580148 (E_RNA) where: Base-Base interactions energy: -303.808 where: short stacking energy: -133.749 Base-Backbone interact. energy: -1.224 local terms energy: -169.547973 where: bonds (distance) C4'-P energy: -30.330 bonds (distance) P-C4' energy: -38.096 flat angles C4'-P-C4' energy: -45.511 flat angles P-C4'-P energy: -20.832 tors. eta vs tors. theta energy: -34.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -404.388980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.388980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.388980 (E_RNA) where: Base-Base interactions energy: -266.828 where: short stacking energy: -117.688 Base-Backbone interact. energy: -0.291 local terms energy: -137.269916 where: bonds (distance) C4'-P energy: -27.194 bonds (distance) P-C4' energy: -30.898 flat angles C4'-P-C4' energy: -29.692 flat angles P-C4'-P energy: -23.305 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: 8, replica: 1 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -370.935938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.935938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.935938 (E_RNA) where: Base-Base interactions energy: -237.955 where: short stacking energy: -118.193 Base-Backbone interact. energy: -0.943 local terms energy: -132.038405 where: bonds (distance) C4'-P energy: -19.193 bonds (distance) P-C4' energy: -28.273 flat angles C4'-P-C4' energy: -32.258 flat angles P-C4'-P energy: -18.636 tors. eta vs tors. theta energy: -33.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -339.018335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.018335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.018335 (E_RNA) where: Base-Base interactions energy: -204.635 where: short stacking energy: -95.903 Base-Backbone interact. energy: -0.312 local terms energy: -134.071677 where: bonds (distance) C4'-P energy: -39.062 bonds (distance) P-C4' energy: -31.267 flat angles C4'-P-C4' energy: -19.023 flat angles P-C4'-P energy: -24.556 tors. eta vs tors. theta energy: -20.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -164.629849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.629849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.629849 (E_RNA) where: Base-Base interactions energy: -51.947 where: short stacking energy: -43.774 Base-Backbone interact. energy: -1.199 local terms energy: -111.484054 where: bonds (distance) C4'-P energy: -29.510 bonds (distance) P-C4' energy: -35.131 flat angles C4'-P-C4' energy: -26.543 flat angles P-C4'-P energy: -21.723 tors. eta vs tors. theta energy: 1.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -665.696798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.696798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.696798 (E_RNA) where: Base-Base interactions energy: -462.512 where: short stacking energy: -197.980 Base-Backbone interact. energy: -0.956 local terms energy: -202.229010 where: bonds (distance) C4'-P energy: -33.171 bonds (distance) P-C4' energy: -40.242 flat angles C4'-P-C4' energy: -39.612 flat angles P-C4'-P energy: -29.313 tors. eta vs tors. theta energy: -59.891 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: 3 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -642.112034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.112034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.112034 (E_RNA) where: Base-Base interactions energy: -438.125 where: short stacking energy: -185.902 Base-Backbone interact. energy: 0.568 local terms energy: -204.554467 where: bonds (distance) C4'-P energy: -38.952 bonds (distance) P-C4' energy: -44.509 flat angles C4'-P-C4' energy: -37.993 flat angles P-C4'-P energy: -32.095 tors. eta vs tors. theta energy: -51.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -609.276648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.276648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.276648 (E_RNA) where: Base-Base interactions energy: -410.584 where: short stacking energy: -175.888 Base-Backbone interact. energy: -1.415 local terms energy: -197.277209 where: bonds (distance) C4'-P energy: -34.305 bonds (distance) P-C4' energy: -35.731 flat angles C4'-P-C4' energy: -40.378 flat angles P-C4'-P energy: -30.546 tors. eta vs tors. theta energy: -56.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -546.730014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.730014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.730014 (E_RNA) where: Base-Base interactions energy: -374.170 where: short stacking energy: -152.049 Base-Backbone interact. energy: -0.100 local terms energy: -172.460475 where: bonds (distance) C4'-P energy: -28.332 bonds (distance) P-C4' energy: -39.435 flat angles C4'-P-C4' energy: -35.947 flat angles P-C4'-P energy: -22.115 tors. eta vs tors. theta energy: -46.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -579.173577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.173577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.173577 (E_RNA) where: Base-Base interactions energy: -400.331 where: short stacking energy: -155.700 Base-Backbone interact. energy: -0.734 local terms energy: -178.108647 where: bonds (distance) C4'-P energy: -34.480 bonds (distance) P-C4' energy: -32.798 flat angles C4'-P-C4' energy: -39.149 flat angles P-C4'-P energy: -28.274 tors. eta vs tors. theta energy: -43.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -474.617856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.617856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.617856 (E_RNA) where: Base-Base interactions energy: -310.101 where: short stacking energy: -149.196 Base-Backbone interact. energy: -0.982 local terms energy: -163.535007 where: bonds (distance) C4'-P energy: -34.045 bonds (distance) P-C4' energy: -30.577 flat angles C4'-P-C4' energy: -36.195 flat angles P-C4'-P energy: -28.506 tors. eta vs tors. theta energy: -34.212 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: 8 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -427.166113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.166113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.166113 (E_RNA) where: Base-Base interactions energy: -276.638 where: short stacking energy: -125.683 Base-Backbone interact. energy: 1.537 local terms energy: -152.064857 where: bonds (distance) C4'-P energy: -26.055 bonds (distance) P-C4' energy: -39.964 flat angles C4'-P-C4' energy: -35.692 flat angles P-C4'-P energy: -21.550 tors. eta vs tors. theta energy: -28.804 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: 1 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -371.874114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.874114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.874114 (E_RNA) where: Base-Base interactions energy: -226.668 where: short stacking energy: -98.047 Base-Backbone interact. energy: 0.691 local terms energy: -145.896980 where: bonds (distance) C4'-P energy: -29.473 bonds (distance) P-C4' energy: -38.612 flat angles C4'-P-C4' energy: -30.370 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: -26.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -244.462819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.462819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.462819 (E_RNA) where: Base-Base interactions energy: -126.759 where: short stacking energy: -62.445 Base-Backbone interact. energy: 2.181 local terms energy: -119.885001 where: bonds (distance) C4'-P energy: -36.277 bonds (distance) P-C4' energy: -26.598 flat angles C4'-P-C4' energy: -31.230 flat angles P-C4'-P energy: -22.616 tors. eta vs tors. theta energy: -3.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -181.351123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.351123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.351123 (E_RNA) where: Base-Base interactions energy: -75.823 where: short stacking energy: -46.167 Base-Backbone interact. energy: -1.420 local terms energy: -104.107486 where: bonds (distance) C4'-P energy: -34.137 bonds (distance) P-C4' energy: -25.737 flat angles C4'-P-C4' energy: -32.078 flat angles P-C4'-P energy: -14.556 tors. eta vs tors. theta energy: 2.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -672.968935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.968935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.968935 (E_RNA) where: Base-Base interactions energy: -466.127 where: short stacking energy: -200.294 Base-Backbone interact. energy: -0.794 local terms energy: -206.048163 where: bonds (distance) C4'-P energy: -39.206 bonds (distance) P-C4' energy: -39.055 flat angles C4'-P-C4' energy: -43.490 flat angles P-C4'-P energy: -26.654 tors. eta vs tors. theta energy: -57.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -642.991816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.991816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.991816 (E_RNA) where: Base-Base interactions energy: -442.495 where: short stacking energy: -188.477 Base-Backbone interact. energy: -0.469 local terms energy: -200.027494 where: bonds (distance) C4'-P energy: -38.503 bonds (distance) P-C4' energy: -31.710 flat angles C4'-P-C4' energy: -44.338 flat angles P-C4'-P energy: -35.486 tors. eta vs tors. theta energy: -49.991 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: 7 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -596.504934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.504934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.504934 (E_RNA) where: Base-Base interactions energy: -415.658 where: short stacking energy: -183.697 Base-Backbone interact. energy: 0.230 local terms energy: -181.077393 where: bonds (distance) C4'-P energy: -32.039 bonds (distance) P-C4' energy: -26.852 flat angles C4'-P-C4' energy: -40.077 flat angles P-C4'-P energy: -27.793 tors. eta vs tors. theta energy: -54.317 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: 2 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -577.453445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.453445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.453445 (E_RNA) where: Base-Base interactions energy: -407.171 where: short stacking energy: -163.232 Base-Backbone interact. energy: -0.906 local terms energy: -169.376457 where: bonds (distance) C4'-P energy: -41.933 bonds (distance) P-C4' energy: -22.560 flat angles C4'-P-C4' energy: -40.104 flat angles P-C4'-P energy: -25.549 tors. eta vs tors. theta energy: -39.230 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: 10 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -551.071303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.071303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.071303 (E_RNA) where: Base-Base interactions energy: -377.795 where: short stacking energy: -166.449 Base-Backbone interact. energy: -0.274 local terms energy: -173.002409 where: bonds (distance) C4'-P energy: -30.447 bonds (distance) P-C4' energy: -41.458 flat angles C4'-P-C4' energy: -39.750 flat angles P-C4'-P energy: -14.414 tors. eta vs tors. theta energy: -46.934 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: 6 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -462.045435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.045435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.045435 (E_RNA) where: Base-Base interactions energy: -299.419 where: short stacking energy: -140.121 Base-Backbone interact. energy: -0.826 local terms energy: -161.800267 where: bonds (distance) C4'-P energy: -33.966 bonds (distance) P-C4' energy: -36.676 flat angles C4'-P-C4' energy: -38.422 flat angles P-C4'-P energy: -20.398 tors. eta vs tors. theta energy: -32.339 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: 8 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -432.256547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.256547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.256547 (E_RNA) where: Base-Base interactions energy: -275.842 where: short stacking energy: -117.919 Base-Backbone interact. energy: 0.639 local terms energy: -157.054370 where: bonds (distance) C4'-P energy: -31.469 bonds (distance) P-C4' energy: -38.761 flat angles C4'-P-C4' energy: -37.156 flat angles P-C4'-P energy: -15.699 tors. eta vs tors. theta energy: -33.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -350.105652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.105652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.105652 (E_RNA) where: Base-Base interactions energy: -212.479 where: short stacking energy: -89.388 Base-Backbone interact. energy: -0.232 local terms energy: -137.395242 where: bonds (distance) C4'-P energy: -28.985 bonds (distance) P-C4' energy: -31.564 flat angles C4'-P-C4' energy: -27.652 flat angles P-C4'-P energy: -28.986 tors. eta vs tors. theta energy: -20.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -229.454650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.454650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.454650 (E_RNA) where: Base-Base interactions energy: -96.519 where: short stacking energy: -56.010 Base-Backbone interact. energy: 0.497 local terms energy: -133.432595 where: bonds (distance) C4'-P energy: -40.230 bonds (distance) P-C4' energy: -39.161 flat angles C4'-P-C4' energy: -32.066 flat angles P-C4'-P energy: -21.841 tors. eta vs tors. theta energy: -0.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -166.660860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.660860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.660860 (E_RNA) where: Base-Base interactions energy: -77.152 where: short stacking energy: -56.790 Base-Backbone interact. energy: 0.517 local terms energy: -90.025694 where: bonds (distance) C4'-P energy: -24.600 bonds (distance) P-C4' energy: -33.598 flat angles C4'-P-C4' energy: -20.052 flat angles P-C4'-P energy: -9.475 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: 1, replica: 5 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -654.348756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.348756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.348756 (E_RNA) where: Base-Base interactions energy: -458.073 where: short stacking energy: -186.665 Base-Backbone interact. energy: -0.391 local terms energy: -195.884372 where: bonds (distance) C4'-P energy: -38.288 bonds (distance) P-C4' energy: -32.935 flat angles C4'-P-C4' energy: -41.423 flat angles P-C4'-P energy: -29.234 tors. eta vs tors. theta energy: -54.004 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: 3 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -644.606007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.606007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.606007 (E_RNA) where: Base-Base interactions energy: -439.638 where: short stacking energy: -184.077 Base-Backbone interact. energy: -0.618 local terms energy: -204.349762 where: bonds (distance) C4'-P energy: -39.828 bonds (distance) P-C4' energy: -38.224 flat angles C4'-P-C4' energy: -39.500 flat angles P-C4'-P energy: -30.762 tors. eta vs tors. theta energy: -56.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -610.351786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.351786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.351786 (E_RNA) where: Base-Base interactions energy: -430.637 where: short stacking energy: -165.779 Base-Backbone interact. energy: -1.487 local terms energy: -178.228430 where: bonds (distance) C4'-P energy: -34.735 bonds (distance) P-C4' energy: -26.851 flat angles C4'-P-C4' energy: -39.453 flat angles P-C4'-P energy: -31.972 tors. eta vs tors. theta energy: -45.217 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: 7 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -591.082090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.082090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.082090 (E_RNA) where: Base-Base interactions energy: -397.010 where: short stacking energy: -169.010 Base-Backbone interact. energy: -0.088 local terms energy: -193.983785 where: bonds (distance) C4'-P energy: -33.868 bonds (distance) P-C4' energy: -45.939 flat angles C4'-P-C4' energy: -41.663 flat angles P-C4'-P energy: -25.485 tors. eta vs tors. theta energy: -47.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -548.816378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.816378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.816378 (E_RNA) where: Base-Base interactions energy: -374.793 where: short stacking energy: -165.410 Base-Backbone interact. energy: -0.211 local terms energy: -173.812255 where: bonds (distance) C4'-P energy: -32.342 bonds (distance) P-C4' energy: -33.703 flat angles C4'-P-C4' energy: -38.860 flat angles P-C4'-P energy: -24.118 tors. eta vs tors. theta energy: -44.790 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: 6, replica: 6 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -477.174063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.174063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.174063 (E_RNA) where: Base-Base interactions energy: -305.974 where: short stacking energy: -136.937 Base-Backbone interact. energy: -1.278 local terms energy: -169.921554 where: bonds (distance) C4'-P energy: -34.161 bonds (distance) P-C4' energy: -41.689 flat angles C4'-P-C4' energy: -40.414 flat angles P-C4'-P energy: -23.257 tors. eta vs tors. theta energy: -30.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -429.163807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.163807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.163807 (E_RNA) where: Base-Base interactions energy: -283.155 where: short stacking energy: -132.505 Base-Backbone interact. energy: -0.134 local terms energy: -145.874468 where: bonds (distance) C4'-P energy: -29.330 bonds (distance) P-C4' energy: -29.656 flat angles C4'-P-C4' energy: -29.315 flat angles P-C4'-P energy: -25.794 tors. eta vs tors. theta energy: -31.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -356.113779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.113779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.113779 (E_RNA) where: Base-Base interactions energy: -228.329 where: short stacking energy: -95.784 Base-Backbone interact. energy: -1.087 local terms energy: -126.698149 where: bonds (distance) C4'-P energy: -30.629 bonds (distance) P-C4' energy: -29.008 flat angles C4'-P-C4' energy: -22.812 flat angles P-C4'-P energy: -24.432 tors. eta vs tors. theta energy: -19.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -258.779251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.779251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.779251 (E_RNA) where: Base-Base interactions energy: -113.661 where: short stacking energy: -69.193 Base-Backbone interact. energy: -0.776 local terms energy: -144.341977 where: bonds (distance) C4'-P energy: -39.382 bonds (distance) P-C4' energy: -36.733 flat angles C4'-P-C4' energy: -36.733 flat angles P-C4'-P energy: -19.921 tors. eta vs tors. theta energy: -11.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -177.967202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.967202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.967202 (E_RNA) where: Base-Base interactions energy: -84.359 where: short stacking energy: -56.946 Base-Backbone interact. energy: 0.924 local terms energy: -94.531645 where: bonds (distance) C4'-P energy: -34.827 bonds (distance) P-C4' energy: -34.642 flat angles C4'-P-C4' energy: -20.589 flat angles P-C4'-P energy: -9.461 tors. eta vs tors. theta energy: 4.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -661.113495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.113495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.113495 (E_RNA) where: Base-Base interactions energy: -450.196 where: short stacking energy: -189.562 Base-Backbone interact. energy: -0.702 local terms energy: -210.215432 where: bonds (distance) C4'-P energy: -41.780 bonds (distance) P-C4' energy: -35.398 flat angles C4'-P-C4' energy: -45.375 flat angles P-C4'-P energy: -31.007 tors. eta vs tors. theta energy: -56.655 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: 3 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -652.662127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.662127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.662127 (E_RNA) where: Base-Base interactions energy: -455.406 where: short stacking energy: -183.557 Base-Backbone interact. energy: -0.392 local terms energy: -196.863866 where: bonds (distance) C4'-P energy: -32.025 bonds (distance) P-C4' energy: -35.320 flat angles C4'-P-C4' energy: -42.542 flat angles P-C4'-P energy: -31.312 tors. eta vs tors. theta energy: -55.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -605.857180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.857180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.857180 (E_RNA) where: Base-Base interactions energy: -420.443 where: short stacking energy: -160.293 Base-Backbone interact. energy: 1.630 local terms energy: -187.043853 where: bonds (distance) C4'-P energy: -28.260 bonds (distance) P-C4' energy: -43.668 flat angles C4'-P-C4' energy: -36.996 flat angles P-C4'-P energy: -26.563 tors. eta vs tors. theta energy: -51.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -575.662691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.662691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.662691 (E_RNA) where: Base-Base interactions energy: -402.954 where: short stacking energy: -163.171 Base-Backbone interact. energy: -0.598 local terms energy: -172.110900 where: bonds (distance) C4'-P energy: -32.216 bonds (distance) P-C4' energy: -30.278 flat angles C4'-P-C4' energy: -35.397 flat angles P-C4'-P energy: -24.484 tors. eta vs tors. theta energy: -49.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -548.392895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.392895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.392895 (E_RNA) where: Base-Base interactions energy: -369.214 where: short stacking energy: -162.413 Base-Backbone interact. energy: 0.416 local terms energy: -179.595241 where: bonds (distance) C4'-P energy: -37.550 bonds (distance) P-C4' energy: -38.902 flat angles C4'-P-C4' energy: -37.970 flat angles P-C4'-P energy: -21.644 tors. eta vs tors. theta energy: -43.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -440.367137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.367137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.367137 (E_RNA) where: Base-Base interactions energy: -278.632 where: short stacking energy: -135.214 Base-Backbone interact. energy: 0.137 local terms energy: -161.871821 where: bonds (distance) C4'-P energy: -30.530 bonds (distance) P-C4' energy: -33.144 flat angles C4'-P-C4' energy: -38.547 flat angles P-C4'-P energy: -27.253 tors. eta vs tors. theta energy: -32.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -429.284584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.284584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.284584 (E_RNA) where: Base-Base interactions energy: -284.479 where: short stacking energy: -122.921 Base-Backbone interact. energy: -0.735 local terms energy: -144.070552 where: bonds (distance) C4'-P energy: -29.920 bonds (distance) P-C4' energy: -34.373 flat angles C4'-P-C4' energy: -39.028 flat angles P-C4'-P energy: -19.490 tors. eta vs tors. theta energy: -21.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -364.968589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.968589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.968589 (E_RNA) where: Base-Base interactions energy: -232.837 where: short stacking energy: -99.896 Base-Backbone interact. energy: -0.411 local terms energy: -131.720740 where: bonds (distance) C4'-P energy: -24.962 bonds (distance) P-C4' energy: -37.987 flat angles C4'-P-C4' energy: -28.101 flat angles P-C4'-P energy: -19.262 tors. eta vs tors. theta energy: -21.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -256.380514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.380514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.380514 (E_RNA) where: Base-Base interactions energy: -141.371 where: short stacking energy: -78.838 Base-Backbone interact. energy: 0.295 local terms energy: -115.304738 where: bonds (distance) C4'-P energy: -21.485 bonds (distance) P-C4' energy: -34.438 flat angles C4'-P-C4' energy: -29.043 flat angles P-C4'-P energy: -23.099 tors. eta vs tors. theta energy: -7.239 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: 4 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -177.911749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.911749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.911749 (E_RNA) where: Base-Base interactions energy: -60.448 where: short stacking energy: -41.122 Base-Backbone interact. energy: -0.241 local terms energy: -117.222743 where: bonds (distance) C4'-P energy: -33.212 bonds (distance) P-C4' energy: -34.733 flat angles C4'-P-C4' energy: -32.279 flat angles P-C4'-P energy: -14.389 tors. eta vs tors. theta energy: -2.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -666.807082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.807082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.807082 (E_RNA) where: Base-Base interactions energy: -460.221 where: short stacking energy: -188.768 Base-Backbone interact. energy: -0.966 local terms energy: -205.620189 where: bonds (distance) C4'-P energy: -43.641 bonds (distance) P-C4' energy: -36.881 flat angles C4'-P-C4' energy: -39.469 flat angles P-C4'-P energy: -32.069 tors. eta vs tors. theta energy: -53.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -652.523172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.523172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.523172 (E_RNA) where: Base-Base interactions energy: -446.363 where: short stacking energy: -194.500 Base-Backbone interact. energy: -0.218 local terms energy: -205.942531 where: bonds (distance) C4'-P energy: -34.512 bonds (distance) P-C4' energy: -36.606 flat angles C4'-P-C4' energy: -43.972 flat angles P-C4'-P energy: -28.789 tors. eta vs tors. theta energy: -62.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -592.801419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.801419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.801419 (E_RNA) where: Base-Base interactions energy: -401.509 where: short stacking energy: -169.359 Base-Backbone interact. energy: -1.427 local terms energy: -189.866047 where: bonds (distance) C4'-P energy: -39.348 bonds (distance) P-C4' energy: -32.884 flat angles C4'-P-C4' energy: -39.862 flat angles P-C4'-P energy: -28.796 tors. eta vs tors. theta energy: -48.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -589.535805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.535805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.535805 (E_RNA) where: Base-Base interactions energy: -417.089 where: short stacking energy: -150.135 Base-Backbone interact. energy: 2.431 local terms energy: -174.877751 where: bonds (distance) C4'-P energy: -37.720 bonds (distance) P-C4' energy: -29.875 flat angles C4'-P-C4' energy: -36.870 flat angles P-C4'-P energy: -22.942 tors. eta vs tors. theta energy: -47.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -543.496056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.496056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.496056 (E_RNA) where: Base-Base interactions energy: -370.574 where: short stacking energy: -154.332 Base-Backbone interact. energy: 0.206 local terms energy: -173.128110 where: bonds (distance) C4'-P energy: -39.304 bonds (distance) P-C4' energy: -31.915 flat angles C4'-P-C4' energy: -35.256 flat angles P-C4'-P energy: -19.337 tors. eta vs tors. theta energy: -47.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -432.828141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.828141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.828141 (E_RNA) where: Base-Base interactions energy: -269.107 where: short stacking energy: -119.350 Base-Backbone interact. energy: -0.419 local terms energy: -163.301995 where: bonds (distance) C4'-P energy: -31.485 bonds (distance) P-C4' energy: -30.664 flat angles C4'-P-C4' energy: -38.935 flat angles P-C4'-P energy: -26.648 tors. eta vs tors. theta energy: -35.571 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: 7, replica: 6 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -426.996734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.996734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.996734 (E_RNA) where: Base-Base interactions energy: -281.901 where: short stacking energy: -114.066 Base-Backbone interact. energy: -0.815 local terms energy: -144.280855 where: bonds (distance) C4'-P energy: -32.314 bonds (distance) P-C4' energy: -35.176 flat angles C4'-P-C4' energy: -33.199 flat angles P-C4'-P energy: -23.412 tors. eta vs tors. theta energy: -20.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -372.093966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.093966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.093966 (E_RNA) where: Base-Base interactions energy: -225.890 where: short stacking energy: -100.701 Base-Backbone interact. energy: 0.314 local terms energy: -146.517843 where: bonds (distance) C4'-P energy: -42.689 bonds (distance) P-C4' energy: -31.023 flat angles C4'-P-C4' energy: -32.636 flat angles P-C4'-P energy: -19.855 tors. eta vs tors. theta energy: -20.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -249.139421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.139421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.139421 (E_RNA) where: Base-Base interactions energy: -127.676 where: short stacking energy: -68.027 Base-Backbone interact. energy: 0.626 local terms energy: -122.089003 where: bonds (distance) C4'-P energy: -28.359 bonds (distance) P-C4' energy: -33.607 flat angles C4'-P-C4' energy: -36.051 flat angles P-C4'-P energy: -22.546 tors. eta vs tors. theta energy: -1.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -216.352747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.352747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.352747 (E_RNA) where: Base-Base interactions energy: -117.046 where: short stacking energy: -62.753 Base-Backbone interact. energy: 0.839 local terms energy: -100.145009 where: bonds (distance) C4'-P energy: -23.145 bonds (distance) P-C4' energy: -39.406 flat angles C4'-P-C4' energy: -22.960 flat angles P-C4'-P energy: -20.272 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: 3 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -645.178066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.178066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.178066 (E_RNA) where: Base-Base interactions energy: -456.160 where: short stacking energy: -190.057 Base-Backbone interact. energy: -0.066 local terms energy: -188.952532 where: bonds (distance) C4'-P energy: -36.729 bonds (distance) P-C4' energy: -34.701 flat angles C4'-P-C4' energy: -38.488 flat angles P-C4'-P energy: -26.323 tors. eta vs tors. theta energy: -52.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -644.208207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.208207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.208207 (E_RNA) where: Base-Base interactions energy: -448.135 where: short stacking energy: -202.824 Base-Backbone interact. energy: 1.534 local terms energy: -197.607137 where: bonds (distance) C4'-P energy: -38.767 bonds (distance) P-C4' energy: -37.144 flat angles C4'-P-C4' energy: -45.771 flat angles P-C4'-P energy: -18.958 tors. eta vs tors. theta energy: -56.967 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: 10 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -587.499368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.499368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.499368 (E_RNA) where: Base-Base interactions energy: -409.754 where: short stacking energy: -160.618 Base-Backbone interact. energy: 1.296 local terms energy: -179.041771 where: bonds (distance) C4'-P energy: -34.747 bonds (distance) P-C4' energy: -42.688 flat angles C4'-P-C4' energy: -35.697 flat angles P-C4'-P energy: -18.969 tors. eta vs tors. theta energy: -46.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -579.026578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.026578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.026578 (E_RNA) where: Base-Base interactions energy: -394.861 where: short stacking energy: -163.893 Base-Backbone interact. energy: 0.819 local terms energy: -184.984380 where: bonds (distance) C4'-P energy: -36.101 bonds (distance) P-C4' energy: -35.641 flat angles C4'-P-C4' energy: -37.991 flat angles P-C4'-P energy: -25.092 tors. eta vs tors. theta energy: -50.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -549.655122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.655122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.655122 (E_RNA) where: Base-Base interactions energy: -379.954 where: short stacking energy: -148.238 Base-Backbone interact. energy: -1.432 local terms energy: -168.268740 where: bonds (distance) C4'-P energy: -35.233 bonds (distance) P-C4' energy: -30.796 flat angles C4'-P-C4' energy: -42.008 flat angles P-C4'-P energy: -18.306 tors. eta vs tors. theta energy: -41.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -455.101155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.101155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.101155 (E_RNA) where: Base-Base interactions energy: -299.270 where: short stacking energy: -128.440 Base-Backbone interact. energy: -1.921 local terms energy: -153.909932 where: bonds (distance) C4'-P energy: -25.573 bonds (distance) P-C4' energy: -36.133 flat angles C4'-P-C4' energy: -39.015 flat angles P-C4'-P energy: -19.212 tors. eta vs tors. theta energy: -33.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -401.698821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.698821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.698821 (E_RNA) where: Base-Base interactions energy: -246.480 where: short stacking energy: -112.789 Base-Backbone interact. energy: -0.477 local terms energy: -154.741798 where: bonds (distance) C4'-P energy: -34.836 bonds (distance) P-C4' energy: -34.640 flat angles C4'-P-C4' energy: -28.641 flat angles P-C4'-P energy: -26.796 tors. eta vs tors. theta energy: -29.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -345.225515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.225515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.225515 (E_RNA) where: Base-Base interactions energy: -207.911 where: short stacking energy: -103.745 Base-Backbone interact. energy: -0.454 local terms energy: -136.859718 where: bonds (distance) C4'-P energy: -35.191 bonds (distance) P-C4' energy: -37.255 flat angles C4'-P-C4' energy: -30.701 flat angles P-C4'-P energy: -15.428 tors. eta vs tors. theta energy: -18.285 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: 4 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -265.633342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.633342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.633342 (E_RNA) where: Base-Base interactions energy: -123.250 where: short stacking energy: -84.658 Base-Backbone interact. energy: 1.069 local terms energy: -143.452392 where: bonds (distance) C4'-P energy: -35.288 bonds (distance) P-C4' energy: -26.509 flat angles C4'-P-C4' energy: -35.833 flat angles P-C4'-P energy: -25.126 tors. eta vs tors. theta energy: -20.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -219.709019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.709019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.709019 (E_RNA) where: Base-Base interactions energy: -108.994 where: short stacking energy: -65.234 Base-Backbone interact. energy: -1.144 local terms energy: -109.570972 where: bonds (distance) C4'-P energy: -31.896 bonds (distance) P-C4' energy: -33.230 flat angles C4'-P-C4' energy: -24.432 flat angles P-C4'-P energy: -19.351 tors. eta vs tors. theta energy: -0.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -664.283097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.283097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.283097 (E_RNA) where: Base-Base interactions energy: -459.256 where: short stacking energy: -196.223 Base-Backbone interact. energy: -0.757 local terms energy: -204.269728 where: bonds (distance) C4'-P energy: -31.931 bonds (distance) P-C4' energy: -40.706 flat angles C4'-P-C4' energy: -43.357 flat angles P-C4'-P energy: -29.985 tors. eta vs tors. theta energy: -58.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -638.516331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.516331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.516331 (E_RNA) where: Base-Base interactions energy: -436.991 where: short stacking energy: -174.890 Base-Backbone interact. energy: -0.453 local terms energy: -201.071858 where: bonds (distance) C4'-P energy: -38.279 bonds (distance) P-C4' energy: -40.945 flat angles C4'-P-C4' energy: -42.023 flat angles P-C4'-P energy: -25.638 tors. eta vs tors. theta energy: -54.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -597.124908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.124908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.124908 (E_RNA) where: Base-Base interactions energy: -406.533 where: short stacking energy: -176.602 Base-Backbone interact. energy: -0.859 local terms energy: -189.732086 where: bonds (distance) C4'-P energy: -33.308 bonds (distance) P-C4' energy: -33.963 flat angles C4'-P-C4' energy: -44.516 flat angles P-C4'-P energy: -22.618 tors. eta vs tors. theta energy: -55.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -574.999814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.999814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.999814 (E_RNA) where: Base-Base interactions energy: -397.719 where: short stacking energy: -157.391 Base-Backbone interact. energy: -1.123 local terms energy: -176.157289 where: bonds (distance) C4'-P energy: -33.546 bonds (distance) P-C4' energy: -23.489 flat angles C4'-P-C4' energy: -45.409 flat angles P-C4'-P energy: -26.967 tors. eta vs tors. theta energy: -46.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -542.986212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.986212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.986212 (E_RNA) where: Base-Base interactions energy: -388.133 where: short stacking energy: -143.039 Base-Backbone interact. energy: -0.792 local terms energy: -154.060306 where: bonds (distance) C4'-P energy: -38.259 bonds (distance) P-C4' energy: -27.017 flat angles C4'-P-C4' energy: -27.611 flat angles P-C4'-P energy: -22.642 tors. eta vs tors. theta energy: -38.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -451.407968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.407968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.407968 (E_RNA) where: Base-Base interactions energy: -296.364 where: short stacking energy: -119.968 Base-Backbone interact. energy: 3.163 local terms energy: -158.206738 where: bonds (distance) C4'-P energy: -35.373 bonds (distance) P-C4' energy: -43.055 flat angles C4'-P-C4' energy: -33.609 flat angles P-C4'-P energy: -24.675 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: 7, replica: 6 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -422.701486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.701486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.701486 (E_RNA) where: Base-Base interactions energy: -272.344 where: short stacking energy: -131.783 Base-Backbone interact. energy: -0.632 local terms energy: -149.725729 where: bonds (distance) C4'-P energy: -39.319 bonds (distance) P-C4' energy: -29.075 flat angles C4'-P-C4' energy: -34.677 flat angles P-C4'-P energy: -17.722 tors. eta vs tors. theta energy: -28.933 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: 1 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -350.713023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.713023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.713023 (E_RNA) where: Base-Base interactions energy: -213.391 where: short stacking energy: -123.507 Base-Backbone interact. energy: -0.347 local terms energy: -136.975392 where: bonds (distance) C4'-P energy: -30.606 bonds (distance) P-C4' energy: -27.740 flat angles C4'-P-C4' energy: -34.673 flat angles P-C4'-P energy: -16.360 tors. eta vs tors. theta energy: -27.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -226.350067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.350067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.350067 (E_RNA) where: Base-Base interactions energy: -98.114 where: short stacking energy: -62.233 Base-Backbone interact. energy: 1.850 local terms energy: -130.086613 where: bonds (distance) C4'-P energy: -35.316 bonds (distance) P-C4' energy: -34.508 flat angles C4'-P-C4' energy: -29.137 flat angles P-C4'-P energy: -23.572 tors. eta vs tors. theta energy: -7.554 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: 9 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -197.204379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.204379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.204379 (E_RNA) where: Base-Base interactions energy: -96.990 where: short stacking energy: -49.138 Base-Backbone interact. energy: 0.842 local terms energy: -101.056612 where: bonds (distance) C4'-P energy: -21.468 bonds (distance) P-C4' energy: -35.616 flat angles C4'-P-C4' energy: -28.631 flat angles P-C4'-P energy: -21.769 tors. eta vs tors. theta energy: 6.426 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: 387 Temperature: 0.900000 Total energy: -642.560404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.560404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.560404 (E_RNA) where: Base-Base interactions energy: -442.631 where: short stacking energy: -191.301 Base-Backbone interact. energy: 0.772 local terms energy: -200.701469 where: bonds (distance) C4'-P energy: -37.976 bonds (distance) P-C4' energy: -43.383 flat angles C4'-P-C4' energy: -40.598 flat angles P-C4'-P energy: -25.657 tors. eta vs tors. theta energy: -53.088 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: 2, replica: 3 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -636.555191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.555191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.555191 (E_RNA) where: Base-Base interactions energy: -442.729 where: short stacking energy: -177.784 Base-Backbone interact. energy: -0.927 local terms energy: -192.899848 where: bonds (distance) C4'-P energy: -39.212 bonds (distance) P-C4' energy: -38.802 flat angles C4'-P-C4' energy: -38.434 flat angles P-C4'-P energy: -26.578 tors. eta vs tors. theta energy: -49.874 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: 10 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -598.672632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.672632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.672632 (E_RNA) where: Base-Base interactions energy: -402.793 where: short stacking energy: -170.876 Base-Backbone interact. energy: -0.107 local terms energy: -195.773439 where: bonds (distance) C4'-P energy: -36.415 bonds (distance) P-C4' energy: -36.813 flat angles C4'-P-C4' energy: -37.907 flat angles P-C4'-P energy: -29.961 tors. eta vs tors. theta energy: -54.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -572.473618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.473618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.473618 (E_RNA) where: Base-Base interactions energy: -395.721 where: short stacking energy: -175.304 Base-Backbone interact. energy: -0.743 local terms energy: -176.009303 where: bonds (distance) C4'-P energy: -35.133 bonds (distance) P-C4' energy: -31.810 flat angles C4'-P-C4' energy: -34.176 flat angles P-C4'-P energy: -27.265 tors. eta vs tors. theta energy: -47.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -556.857609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.857609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.857609 (E_RNA) where: Base-Base interactions energy: -395.047 where: short stacking energy: -154.107 Base-Backbone interact. energy: -0.712 local terms energy: -161.099150 where: bonds (distance) C4'-P energy: -27.904 bonds (distance) P-C4' energy: -28.917 flat angles C4'-P-C4' energy: -34.897 flat angles P-C4'-P energy: -22.729 tors. eta vs tors. theta energy: -46.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -410.612935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.612935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.612935 (E_RNA) where: Base-Base interactions energy: -253.885 where: short stacking energy: -127.182 Base-Backbone interact. energy: -1.306 local terms energy: -155.421925 where: bonds (distance) C4'-P energy: -30.856 bonds (distance) P-C4' energy: -40.472 flat angles C4'-P-C4' energy: -35.246 flat angles P-C4'-P energy: -16.293 tors. eta vs tors. theta energy: -32.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -428.262514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.262514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.262514 (E_RNA) where: Base-Base interactions energy: -286.751 where: short stacking energy: -119.687 Base-Backbone interact. energy: -0.531 local terms energy: -140.980027 where: bonds (distance) C4'-P energy: -35.840 bonds (distance) P-C4' energy: -34.058 flat angles C4'-P-C4' energy: -24.867 flat angles P-C4'-P energy: -18.563 tors. eta vs tors. theta energy: -27.652 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: 1 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -369.177681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.177681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.177681 (E_RNA) where: Base-Base interactions energy: -224.807 where: short stacking energy: -110.076 Base-Backbone interact. energy: 1.473 local terms energy: -145.843703 where: bonds (distance) C4'-P energy: -32.799 bonds (distance) P-C4' energy: -38.483 flat angles C4'-P-C4' energy: -35.231 flat angles P-C4'-P energy: -21.337 tors. eta vs tors. theta energy: -17.993 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: 9, replica: 4 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -187.916767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.916767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.916767 (E_RNA) where: Base-Base interactions energy: -83.538 where: short stacking energy: -60.042 Base-Backbone interact. energy: 0.854 local terms energy: -105.232500 where: bonds (distance) C4'-P energy: -25.042 bonds (distance) P-C4' energy: -26.307 flat angles C4'-P-C4' energy: -33.665 flat angles P-C4'-P energy: -19.080 tors. eta vs tors. theta energy: -1.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -181.203695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.203695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.203695 (E_RNA) where: Base-Base interactions energy: -85.505 where: short stacking energy: -49.496 Base-Backbone interact. energy: -0.617 local terms energy: -95.081230 where: bonds (distance) C4'-P energy: -32.426 bonds (distance) P-C4' energy: -25.226 flat angles C4'-P-C4' energy: -34.592 flat angles P-C4'-P energy: -6.063 tors. eta vs tors. theta energy: 3.226 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: 3 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -653.688266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.688266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.688266 (E_RNA) where: Base-Base interactions energy: -452.433 where: short stacking energy: -184.919 Base-Backbone interact. energy: -0.345 local terms energy: -200.909785 where: bonds (distance) C4'-P energy: -38.487 bonds (distance) P-C4' energy: -35.984 flat angles C4'-P-C4' energy: -44.564 flat angles P-C4'-P energy: -32.571 tors. eta vs tors. theta energy: -49.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -621.677436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.677436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.677436 (E_RNA) where: Base-Base interactions energy: -442.913 where: short stacking energy: -172.624 Base-Backbone interact. energy: 0.861 local terms energy: -179.625720 where: bonds (distance) C4'-P energy: -23.585 bonds (distance) P-C4' energy: -37.622 flat angles C4'-P-C4' energy: -40.406 flat angles P-C4'-P energy: -25.161 tors. eta vs tors. theta energy: -52.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -597.722213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.722213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.722213 (E_RNA) where: Base-Base interactions energy: -408.949 where: short stacking energy: -167.551 Base-Backbone interact. energy: -0.429 local terms energy: -188.344663 where: bonds (distance) C4'-P energy: -33.282 bonds (distance) P-C4' energy: -38.074 flat angles C4'-P-C4' energy: -41.648 flat angles P-C4'-P energy: -21.406 tors. eta vs tors. theta energy: -53.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -560.604936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.604936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.604936 (E_RNA) where: Base-Base interactions energy: -373.511 where: short stacking energy: -171.521 Base-Backbone interact. energy: -0.332 local terms energy: -186.762334 where: bonds (distance) C4'-P energy: -40.307 bonds (distance) P-C4' energy: -30.273 flat angles C4'-P-C4' energy: -40.952 flat angles P-C4'-P energy: -25.144 tors. eta vs tors. theta energy: -50.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -562.034209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.034209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.034209 (E_RNA) where: Base-Base interactions energy: -387.002 where: short stacking energy: -155.408 Base-Backbone interact. energy: -0.750 local terms energy: -174.281946 where: bonds (distance) C4'-P energy: -34.569 bonds (distance) P-C4' energy: -37.614 flat angles C4'-P-C4' energy: -36.136 flat angles P-C4'-P energy: -23.768 tors. eta vs tors. theta energy: -42.195 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: 6 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -374.852538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.852538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.852538 (E_RNA) where: Base-Base interactions energy: -239.243 where: short stacking energy: -110.719 Base-Backbone interact. energy: 0.387 local terms energy: -135.995621 where: bonds (distance) C4'-P energy: -33.585 bonds (distance) P-C4' energy: -29.953 flat angles C4'-P-C4' energy: -33.836 flat angles P-C4'-P energy: -26.027 tors. eta vs tors. theta energy: -12.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -353.703185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.703185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.703185 (E_RNA) where: Base-Base interactions energy: -226.724 where: short stacking energy: -106.457 Base-Backbone interact. energy: -0.395 local terms energy: -126.584464 where: bonds (distance) C4'-P energy: -21.412 bonds (distance) P-C4' energy: -35.857 flat angles C4'-P-C4' energy: -30.887 flat angles P-C4'-P energy: -20.018 tors. eta vs tors. theta energy: -18.410 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: 8 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -405.912010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.912010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.912010 (E_RNA) where: Base-Base interactions energy: -249.375 where: short stacking energy: -110.255 Base-Backbone interact. energy: -1.376 local terms energy: -155.161028 where: bonds (distance) C4'-P energy: -31.850 bonds (distance) P-C4' energy: -37.237 flat angles C4'-P-C4' energy: -38.168 flat angles P-C4'-P energy: -23.508 tors. eta vs tors. theta energy: -24.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -190.237163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.237163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.237163 (E_RNA) where: Base-Base interactions energy: -77.814 where: short stacking energy: -51.037 Base-Backbone interact. energy: -1.560 local terms energy: -110.863657 where: bonds (distance) C4'-P energy: -26.906 bonds (distance) P-C4' energy: -42.169 flat angles C4'-P-C4' energy: -17.762 flat angles P-C4'-P energy: -19.626 tors. eta vs tors. theta energy: -4.401 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: 4 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -171.793323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.793323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.793323 (E_RNA) where: Base-Base interactions energy: -57.988 where: short stacking energy: -49.704 Base-Backbone interact. energy: -0.651 local terms energy: -113.154038 where: bonds (distance) C4'-P energy: -30.738 bonds (distance) P-C4' energy: -26.307 flat angles C4'-P-C4' energy: -29.143 flat angles P-C4'-P energy: -26.252 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: 3 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -650.962971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.962971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.962971 (E_RNA) where: Base-Base interactions energy: -453.947 where: short stacking energy: -180.383 Base-Backbone interact. energy: -0.969 local terms energy: -196.046731 where: bonds (distance) C4'-P energy: -39.506 bonds (distance) P-C4' energy: -35.187 flat angles C4'-P-C4' energy: -42.333 flat angles P-C4'-P energy: -25.941 tors. eta vs tors. theta energy: -53.080 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: 10 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -617.566606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.566606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.566606 (E_RNA) where: Base-Base interactions energy: -423.809 where: short stacking energy: -181.831 Base-Backbone interact. energy: -0.436 local terms energy: -193.321619 where: bonds (distance) C4'-P energy: -32.600 bonds (distance) P-C4' energy: -40.297 flat angles C4'-P-C4' energy: -47.327 flat angles P-C4'-P energy: -20.191 tors. eta vs tors. theta energy: -52.907 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: 5 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -617.259425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.259425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.259425 (E_RNA) where: Base-Base interactions energy: -424.502 where: short stacking energy: -172.740 Base-Backbone interact. energy: -0.794 local terms energy: -191.963925 where: bonds (distance) C4'-P energy: -31.765 bonds (distance) P-C4' energy: -43.195 flat angles C4'-P-C4' energy: -43.700 flat angles P-C4'-P energy: -26.379 tors. eta vs tors. theta energy: -46.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -551.269882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.269882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.269882 (E_RNA) where: Base-Base interactions energy: -373.874 where: short stacking energy: -152.506 Base-Backbone interact. energy: -2.028 local terms energy: -175.368161 where: bonds (distance) C4'-P energy: -27.754 bonds (distance) P-C4' energy: -34.629 flat angles C4'-P-C4' energy: -46.372 flat angles P-C4'-P energy: -24.872 tors. eta vs tors. theta energy: -41.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -564.661283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.661283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.661283 (E_RNA) where: Base-Base interactions energy: -385.357 where: short stacking energy: -143.998 Base-Backbone interact. energy: -0.365 local terms energy: -178.939079 where: bonds (distance) C4'-P energy: -39.888 bonds (distance) P-C4' energy: -31.782 flat angles C4'-P-C4' energy: -34.934 flat angles P-C4'-P energy: -32.266 tors. eta vs tors. theta energy: -40.069 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: 6, replica: 6 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -380.404653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.404653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.404653 (E_RNA) where: Base-Base interactions energy: -227.921 where: short stacking energy: -109.304 Base-Backbone interact. energy: -1.053 local terms energy: -151.430363 where: bonds (distance) C4'-P energy: -36.561 bonds (distance) P-C4' energy: -39.523 flat angles C4'-P-C4' energy: -30.224 flat angles P-C4'-P energy: -23.975 tors. eta vs tors. theta energy: -21.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -346.856261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.856261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.856261 (E_RNA) where: Base-Base interactions energy: -184.627 where: short stacking energy: -80.121 Base-Backbone interact. energy: -0.510 local terms energy: -161.719734 where: bonds (distance) C4'-P energy: -38.607 bonds (distance) P-C4' energy: -31.950 flat angles C4'-P-C4' energy: -37.839 flat angles P-C4'-P energy: -28.618 tors. eta vs tors. theta energy: -24.706 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: 8, replica: 8 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -403.964228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.964228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.964228 (E_RNA) where: Base-Base interactions energy: -268.582 where: short stacking energy: -112.027 Base-Backbone interact. energy: 1.302 local terms energy: -136.684743 where: bonds (distance) C4'-P energy: -31.452 bonds (distance) P-C4' energy: -31.834 flat angles C4'-P-C4' energy: -29.223 flat angles P-C4'-P energy: -20.841 tors. eta vs tors. theta energy: -23.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -219.519038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.519038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.519038 (E_RNA) where: Base-Base interactions energy: -104.553 where: short stacking energy: -64.340 Base-Backbone interact. energy: -0.550 local terms energy: -114.416730 where: bonds (distance) C4'-P energy: -29.472 bonds (distance) P-C4' energy: -33.490 flat angles C4'-P-C4' energy: -35.218 flat angles P-C4'-P energy: -15.308 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: 10, replica: 4 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -170.510197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.510197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.510197 (E_RNA) where: Base-Base interactions energy: -61.263 where: short stacking energy: -55.849 Base-Backbone interact. energy: -1.100 local terms energy: -108.146565 where: bonds (distance) C4'-P energy: -34.367 bonds (distance) P-C4' energy: -26.874 flat angles C4'-P-C4' energy: -25.732 flat angles P-C4'-P energy: -22.600 tors. eta vs tors. theta energy: 1.426 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: 10 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -640.523757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.523757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.523757 (E_RNA) where: Base-Base interactions energy: -443.740 where: short stacking energy: -188.458 Base-Backbone interact. energy: -0.772 local terms energy: -196.010867 where: bonds (distance) C4'-P energy: -38.685 bonds (distance) P-C4' energy: -35.281 flat angles C4'-P-C4' energy: -39.655 flat angles P-C4'-P energy: -25.779 tors. eta vs tors. theta energy: -56.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -655.921612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.921612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.921612 (E_RNA) where: Base-Base interactions energy: -459.162 where: short stacking energy: -195.379 Base-Backbone interact. energy: -1.739 local terms energy: -195.020560 where: bonds (distance) C4'-P energy: -35.289 bonds (distance) P-C4' energy: -35.621 flat angles C4'-P-C4' energy: -43.731 flat angles P-C4'-P energy: -29.814 tors. eta vs tors. theta energy: -50.565 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: 5 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -608.305743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.305743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.305743 (E_RNA) where: Base-Base interactions energy: -440.749 where: short stacking energy: -171.873 Base-Backbone interact. energy: -0.472 local terms energy: -167.084605 where: bonds (distance) C4'-P energy: -32.194 bonds (distance) P-C4' energy: -28.887 flat angles C4'-P-C4' energy: -39.872 flat angles P-C4'-P energy: -22.955 tors. eta vs tors. theta energy: -43.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -540.423069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.423069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.423069 (E_RNA) where: Base-Base interactions energy: -366.164 where: short stacking energy: -150.766 Base-Backbone interact. energy: -2.471 local terms energy: -171.788352 where: bonds (distance) C4'-P energy: -33.584 bonds (distance) P-C4' energy: -36.545 flat angles C4'-P-C4' energy: -39.286 flat angles P-C4'-P energy: -25.220 tors. eta vs tors. theta energy: -37.153 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: 7 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -565.314101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.314101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.314101 (E_RNA) where: Base-Base interactions energy: -395.645 where: short stacking energy: -172.196 Base-Backbone interact. energy: -0.031 local terms energy: -169.638535 where: bonds (distance) C4'-P energy: -33.624 bonds (distance) P-C4' energy: -25.521 flat angles C4'-P-C4' energy: -36.882 flat angles P-C4'-P energy: -22.553 tors. eta vs tors. theta energy: -51.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -387.317372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.317372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.317372 (E_RNA) where: Base-Base interactions energy: -252.134 where: short stacking energy: -120.809 Base-Backbone interact. energy: 2.145 local terms energy: -137.328738 where: bonds (distance) C4'-P energy: -31.288 bonds (distance) P-C4' energy: -35.674 flat angles C4'-P-C4' energy: -30.944 flat angles P-C4'-P energy: -18.255 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: 7, replica: 8 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -428.376283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.376283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.376283 (E_RNA) where: Base-Base interactions energy: -269.895 where: short stacking energy: -132.199 Base-Backbone interact. energy: -0.437 local terms energy: -158.044589 where: bonds (distance) C4'-P energy: -33.045 bonds (distance) P-C4' energy: -33.637 flat angles C4'-P-C4' energy: -36.138 flat angles P-C4'-P energy: -21.533 tors. eta vs tors. theta energy: -33.691 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: 1 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -354.597731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.597731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.597731 (E_RNA) where: Base-Base interactions energy: -214.747 where: short stacking energy: -102.972 Base-Backbone interact. energy: -1.104 local terms energy: -138.746619 where: bonds (distance) C4'-P energy: -34.573 bonds (distance) P-C4' energy: -31.786 flat angles C4'-P-C4' energy: -33.580 flat angles P-C4'-P energy: -21.715 tors. eta vs tors. theta energy: -17.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -237.897496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.897496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.897496 (E_RNA) where: Base-Base interactions energy: -129.204 where: short stacking energy: -72.358 Base-Backbone interact. energy: -0.843 local terms energy: -107.850550 where: bonds (distance) C4'-P energy: -29.636 bonds (distance) P-C4' energy: -31.909 flat angles C4'-P-C4' energy: -28.258 flat angles P-C4'-P energy: -17.367 tors. eta vs tors. theta energy: -0.681 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: 4 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -217.282577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.282577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.282577 (E_RNA) where: Base-Base interactions energy: -118.614 where: short stacking energy: -88.904 Base-Backbone interact. energy: 1.597 local terms energy: -100.265613 where: bonds (distance) C4'-P energy: -19.589 bonds (distance) P-C4' energy: -30.145 flat angles C4'-P-C4' energy: -25.375 flat angles P-C4'-P energy: -18.994 tors. eta vs tors. theta energy: -6.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -640.846207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.846207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.846207 (E_RNA) where: Base-Base interactions energy: -439.883 where: short stacking energy: -185.443 Base-Backbone interact. energy: -0.268 local terms energy: -200.696145 where: bonds (distance) C4'-P energy: -35.754 bonds (distance) P-C4' energy: -39.783 flat angles C4'-P-C4' energy: -40.179 flat angles P-C4'-P energy: -25.462 tors. eta vs tors. theta energy: -59.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -651.135441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.135441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.135441 (E_RNA) where: Base-Base interactions energy: -448.141 where: short stacking energy: -187.334 Base-Backbone interact. energy: -0.281 local terms energy: -202.713007 where: bonds (distance) C4'-P energy: -43.524 bonds (distance) P-C4' energy: -37.877 flat angles C4'-P-C4' energy: -41.023 flat angles P-C4'-P energy: -25.099 tors. eta vs tors. theta energy: -55.190 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: 5 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -627.713561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.713561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.713561 (E_RNA) where: Base-Base interactions energy: -433.470 where: short stacking energy: -185.093 Base-Backbone interact. energy: -0.658 local terms energy: -193.585723 where: bonds (distance) C4'-P energy: -29.532 bonds (distance) P-C4' energy: -33.321 flat angles C4'-P-C4' energy: -45.039 flat angles P-C4'-P energy: -30.171 tors. eta vs tors. theta energy: -55.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -592.033718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.033718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.033718 (E_RNA) where: Base-Base interactions energy: -407.497 where: short stacking energy: -182.653 Base-Backbone interact. energy: -0.132 local terms energy: -184.404484 where: bonds (distance) C4'-P energy: -38.673 bonds (distance) P-C4' energy: -30.297 flat angles C4'-P-C4' energy: -35.185 flat angles P-C4'-P energy: -27.189 tors. eta vs tors. theta energy: -53.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -547.105482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.105482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.105482 (E_RNA) where: Base-Base interactions energy: -380.211 where: short stacking energy: -150.225 Base-Backbone interact. energy: -1.304 local terms energy: -165.590837 where: bonds (distance) C4'-P energy: -36.768 bonds (distance) P-C4' energy: -30.356 flat angles C4'-P-C4' energy: -30.437 flat angles P-C4'-P energy: -22.117 tors. eta vs tors. theta energy: -45.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -441.251335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.251335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.251335 (E_RNA) where: Base-Base interactions energy: -287.227 where: short stacking energy: -121.028 Base-Backbone interact. energy: -1.020 local terms energy: -153.005056 where: bonds (distance) C4'-P energy: -35.085 bonds (distance) P-C4' energy: -38.220 flat angles C4'-P-C4' energy: -31.761 flat angles P-C4'-P energy: -22.472 tors. eta vs tors. theta energy: -25.467 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: 6 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -421.526959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.526959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.526959 (E_RNA) where: Base-Base interactions energy: -281.354 where: short stacking energy: -117.249 Base-Backbone interact. energy: 4.875 local terms energy: -145.048016 where: bonds (distance) C4'-P energy: -34.860 bonds (distance) P-C4' energy: -37.719 flat angles C4'-P-C4' energy: -28.714 flat angles P-C4'-P energy: -22.478 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: 1 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -377.169448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.169448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.169448 (E_RNA) where: Base-Base interactions energy: -234.655 where: short stacking energy: -107.091 Base-Backbone interact. energy: -0.432 local terms energy: -142.082434 where: bonds (distance) C4'-P energy: -30.582 bonds (distance) P-C4' energy: -33.539 flat angles C4'-P-C4' energy: -30.340 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -25.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -250.056563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.056563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.056563 (E_RNA) where: Base-Base interactions energy: -136.029 where: short stacking energy: -85.352 Base-Backbone interact. energy: 2.793 local terms energy: -116.820819 where: bonds (distance) C4'-P energy: -42.004 bonds (distance) P-C4' energy: -24.915 flat angles C4'-P-C4' energy: -27.470 flat angles P-C4'-P energy: -14.408 tors. eta vs tors. theta energy: -8.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -209.683565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.683565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.683565 (E_RNA) where: Base-Base interactions energy: -104.208 where: short stacking energy: -62.423 Base-Backbone interact. energy: -1.513 local terms energy: -103.962836 where: bonds (distance) C4'-P energy: -30.689 bonds (distance) P-C4' energy: -37.597 flat angles C4'-P-C4' energy: -21.738 flat angles P-C4'-P energy: -22.539 tors. eta vs tors. theta energy: 8.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -661.700150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.700150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.700150 (E_RNA) where: Base-Base interactions energy: -468.017 where: short stacking energy: -186.991 Base-Backbone interact. energy: -1.649 local terms energy: -192.034220 where: bonds (distance) C4'-P energy: -39.596 bonds (distance) P-C4' energy: -39.987 flat angles C4'-P-C4' energy: -33.128 flat angles P-C4'-P energy: -25.835 tors. eta vs tors. theta energy: -53.488 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: 2, replica: 10 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -629.876913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.876913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.876913 (E_RNA) where: Base-Base interactions energy: -429.853 where: short stacking energy: -186.449 Base-Backbone interact. energy: -0.224 local terms energy: -199.799961 where: bonds (distance) C4'-P energy: -35.712 bonds (distance) P-C4' energy: -40.433 flat angles C4'-P-C4' energy: -39.822 flat angles P-C4'-P energy: -26.390 tors. eta vs tors. theta energy: -57.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -639.581015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.581015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.581015 (E_RNA) where: Base-Base interactions energy: -441.606 where: short stacking energy: -179.244 Base-Backbone interact. energy: -0.317 local terms energy: -197.658090 where: bonds (distance) C4'-P energy: -29.042 bonds (distance) P-C4' energy: -43.685 flat angles C4'-P-C4' energy: -39.742 flat angles P-C4'-P energy: -29.437 tors. eta vs tors. theta energy: -55.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -576.125562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.125562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.125562 (E_RNA) where: Base-Base interactions energy: -387.648 where: short stacking energy: -166.302 Base-Backbone interact. energy: 1.305 local terms energy: -189.782891 where: bonds (distance) C4'-P energy: -31.839 bonds (distance) P-C4' energy: -32.350 flat angles C4'-P-C4' energy: -45.908 flat angles P-C4'-P energy: -29.387 tors. eta vs tors. theta energy: -50.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -548.979401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.979401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.979401 (E_RNA) where: Base-Base interactions energy: -390.822 where: short stacking energy: -162.152 Base-Backbone interact. energy: -1.358 local terms energy: -156.798812 where: bonds (distance) C4'-P energy: -30.600 bonds (distance) P-C4' energy: -35.185 flat angles C4'-P-C4' energy: -36.121 flat angles P-C4'-P energy: -12.547 tors. eta vs tors. theta energy: -42.346 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: 6, replica: 8 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -454.105250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.105250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.105250 (E_RNA) where: Base-Base interactions energy: -286.100 where: short stacking energy: -135.529 Base-Backbone interact. energy: -1.672 local terms energy: -166.333072 where: bonds (distance) C4'-P energy: -36.412 bonds (distance) P-C4' energy: -39.736 flat angles C4'-P-C4' energy: -33.357 flat angles P-C4'-P energy: -23.188 tors. eta vs tors. theta energy: -33.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -407.679622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.679622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.679622 (E_RNA) where: Base-Base interactions energy: -268.133 where: short stacking energy: -112.612 Base-Backbone interact. energy: 1.136 local terms energy: -140.682844 where: bonds (distance) C4'-P energy: -39.817 bonds (distance) P-C4' energy: -27.875 flat angles C4'-P-C4' energy: -31.588 flat angles P-C4'-P energy: -12.803 tors. eta vs tors. theta energy: -28.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -357.606513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.606513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.606513 (E_RNA) where: Base-Base interactions energy: -217.997 where: short stacking energy: -101.926 Base-Backbone interact. energy: -1.461 local terms energy: -138.147927 where: bonds (distance) C4'-P energy: -26.141 bonds (distance) P-C4' energy: -30.311 flat angles C4'-P-C4' energy: -39.075 flat angles P-C4'-P energy: -19.296 tors. eta vs tors. theta energy: -23.325 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: 9 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -213.634030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.634030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.634030 (E_RNA) where: Base-Base interactions energy: -93.631 where: short stacking energy: -49.616 Base-Backbone interact. energy: -0.269 local terms energy: -119.733952 where: bonds (distance) C4'-P energy: -33.659 bonds (distance) P-C4' energy: -38.016 flat angles C4'-P-C4' energy: -28.899 flat angles P-C4'-P energy: -19.438 tors. eta vs tors. theta energy: 0.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -160.651197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.651197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.651197 (E_RNA) where: Base-Base interactions energy: -62.049 where: short stacking energy: -55.941 Base-Backbone interact. energy: -0.057 local terms energy: -98.545001 where: bonds (distance) C4'-P energy: -28.211 bonds (distance) P-C4' energy: -31.117 flat angles C4'-P-C4' energy: -26.691 flat angles P-C4'-P energy: -16.638 tors. eta vs tors. theta energy: 4.113 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: 3 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -668.779239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.779239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.779239 (E_RNA) where: Base-Base interactions energy: -466.154 where: short stacking energy: -179.698 Base-Backbone interact. energy: 0.754 local terms energy: -203.379288 where: bonds (distance) C4'-P energy: -40.457 bonds (distance) P-C4' energy: -40.240 flat angles C4'-P-C4' energy: -38.751 flat angles P-C4'-P energy: -30.847 tors. eta vs tors. theta energy: -53.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -638.418821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.418821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.418821 (E_RNA) where: Base-Base interactions energy: -452.561 where: short stacking energy: -170.813 Base-Backbone interact. energy: -0.724 local terms energy: -185.133755 where: bonds (distance) C4'-P energy: -33.885 bonds (distance) P-C4' energy: -38.821 flat angles C4'-P-C4' energy: -36.627 flat angles P-C4'-P energy: -22.519 tors. eta vs tors. theta energy: -53.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -619.430023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.430023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.430023 (E_RNA) where: Base-Base interactions energy: -415.208 where: short stacking energy: -185.760 Base-Backbone interact. energy: -0.406 local terms energy: -203.816730 where: bonds (distance) C4'-P energy: -34.689 bonds (distance) P-C4' energy: -39.303 flat angles C4'-P-C4' energy: -44.702 flat angles P-C4'-P energy: -27.291 tors. eta vs tors. theta energy: -57.831 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: 7 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -591.893853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.893853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.893853 (E_RNA) where: Base-Base interactions energy: -401.383 where: short stacking energy: -165.931 Base-Backbone interact. energy: 0.082 local terms energy: -190.593273 where: bonds (distance) C4'-P energy: -37.414 bonds (distance) P-C4' energy: -35.197 flat angles C4'-P-C4' energy: -35.555 flat angles P-C4'-P energy: -32.015 tors. eta vs tors. theta energy: -50.413 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: 2 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -551.801432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.801432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.801432 (E_RNA) where: Base-Base interactions energy: -387.237 where: short stacking energy: -162.618 Base-Backbone interact. energy: -1.482 local terms energy: -163.082564 where: bonds (distance) C4'-P energy: -28.669 bonds (distance) P-C4' energy: -32.582 flat angles C4'-P-C4' energy: -36.818 flat angles P-C4'-P energy: -23.686 tors. eta vs tors. theta energy: -41.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -480.570392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.570392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.570392 (E_RNA) where: Base-Base interactions energy: -316.941 where: short stacking energy: -141.790 Base-Backbone interact. energy: 1.122 local terms energy: -164.751100 where: bonds (distance) C4'-P energy: -38.612 bonds (distance) P-C4' energy: -38.939 flat angles C4'-P-C4' energy: -33.147 flat angles P-C4'-P energy: -19.632 tors. eta vs tors. theta energy: -34.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -443.414117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.414117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.414117 (E_RNA) where: Base-Base interactions energy: -287.027 where: short stacking energy: -129.475 Base-Backbone interact. energy: -0.542 local terms energy: -155.844572 where: bonds (distance) C4'-P energy: -32.901 bonds (distance) P-C4' energy: -33.038 flat angles C4'-P-C4' energy: -39.114 flat angles P-C4'-P energy: -22.310 tors. eta vs tors. theta energy: -28.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -335.305678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.305678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.305678 (E_RNA) where: Base-Base interactions energy: -205.700 where: short stacking energy: -97.672 Base-Backbone interact. energy: -0.313 local terms energy: -129.292973 where: bonds (distance) C4'-P energy: -39.435 bonds (distance) P-C4' energy: -32.007 flat angles C4'-P-C4' energy: -26.602 flat angles P-C4'-P energy: -19.478 tors. eta vs tors. theta energy: -11.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -255.688139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.688139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.688139 (E_RNA) where: Base-Base interactions energy: -131.876 where: short stacking energy: -78.090 Base-Backbone interact. energy: -0.173 local terms energy: -123.638969 where: bonds (distance) C4'-P energy: -28.311 bonds (distance) P-C4' energy: -33.995 flat angles C4'-P-C4' energy: -29.030 flat angles P-C4'-P energy: -18.943 tors. eta vs tors. theta energy: -13.360 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: 4 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -174.253056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.253056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.253056 (E_RNA) where: Base-Base interactions energy: -55.703 where: short stacking energy: -46.015 Base-Backbone interact. energy: -1.562 local terms energy: -116.987883 where: bonds (distance) C4'-P energy: -34.363 bonds (distance) P-C4' energy: -39.266 flat angles C4'-P-C4' energy: -32.037 flat angles P-C4'-P energy: -17.818 tors. eta vs tors. theta energy: 6.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -656.398782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.398782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.398782 (E_RNA) where: Base-Base interactions energy: -460.651 where: short stacking energy: -180.719 Base-Backbone interact. energy: -1.362 local terms energy: -194.385503 where: bonds (distance) C4'-P energy: -37.393 bonds (distance) P-C4' energy: -36.508 flat angles C4'-P-C4' energy: -39.530 flat angles P-C4'-P energy: -30.636 tors. eta vs tors. theta energy: -50.318 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: 5 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -615.671364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.671364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.671364 (E_RNA) where: Base-Base interactions energy: -423.562 where: short stacking energy: -172.528 Base-Backbone interact. energy: 2.207 local terms energy: -194.316358 where: bonds (distance) C4'-P energy: -42.776 bonds (distance) P-C4' energy: -38.397 flat angles C4'-P-C4' energy: -39.437 flat angles P-C4'-P energy: -25.496 tors. eta vs tors. theta energy: -48.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -614.626583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.626583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.626583 (E_RNA) where: Base-Base interactions energy: -419.996 where: short stacking energy: -181.334 Base-Backbone interact. energy: -0.628 local terms energy: -194.003054 where: bonds (distance) C4'-P energy: -37.261 bonds (distance) P-C4' energy: -40.755 flat angles C4'-P-C4' energy: -34.177 flat angles P-C4'-P energy: -24.395 tors. eta vs tors. theta energy: -57.414 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: 7 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -582.755635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.755635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.755635 (E_RNA) where: Base-Base interactions energy: -393.947 where: short stacking energy: -174.506 Base-Backbone interact. energy: -0.432 local terms energy: -188.377123 where: bonds (distance) C4'-P energy: -27.580 bonds (distance) P-C4' energy: -35.193 flat angles C4'-P-C4' energy: -43.418 flat angles P-C4'-P energy: -29.699 tors. eta vs tors. theta energy: -52.487 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: 5, replica: 2 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -549.585980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.585980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.585980 (E_RNA) where: Base-Base interactions energy: -381.425 where: short stacking energy: -151.943 Base-Backbone interact. energy: -0.909 local terms energy: -167.251895 where: bonds (distance) C4'-P energy: -24.802 bonds (distance) P-C4' energy: -31.135 flat angles C4'-P-C4' energy: -41.346 flat angles P-C4'-P energy: -26.297 tors. eta vs tors. theta energy: -43.672 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: 8 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -476.696397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.696397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.696397 (E_RNA) where: Base-Base interactions energy: -320.813 where: short stacking energy: -140.787 Base-Backbone interact. energy: -0.870 local terms energy: -155.013639 where: bonds (distance) C4'-P energy: -33.655 bonds (distance) P-C4' energy: -29.063 flat angles C4'-P-C4' energy: -35.953 flat angles P-C4'-P energy: -18.099 tors. eta vs tors. theta energy: -38.243 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: 394 Temperature: 1.200000 Total energy: -439.676863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.676863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.676863 (E_RNA) where: Base-Base interactions energy: -283.063 where: short stacking energy: -126.867 Base-Backbone interact. energy: -1.525 local terms energy: -155.088950 where: bonds (distance) C4'-P energy: -34.446 bonds (distance) P-C4' energy: -35.992 flat angles C4'-P-C4' energy: -28.784 flat angles P-C4'-P energy: -23.142 tors. eta vs tors. theta energy: -32.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -337.451465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.451465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.451465 (E_RNA) where: Base-Base interactions energy: -187.657 where: short stacking energy: -100.246 Base-Backbone interact. energy: -0.228 local terms energy: -149.566521 where: bonds (distance) C4'-P energy: -37.684 bonds (distance) P-C4' energy: -32.893 flat angles C4'-P-C4' energy: -34.006 flat angles P-C4'-P energy: -22.538 tors. eta vs tors. theta energy: -22.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -236.860245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.860245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.860245 (E_RNA) where: Base-Base interactions energy: -107.651 where: short stacking energy: -62.393 Base-Backbone interact. energy: 2.418 local terms energy: -131.626686 where: bonds (distance) C4'-P energy: -31.113 bonds (distance) P-C4' energy: -34.442 flat angles C4'-P-C4' energy: -35.354 flat angles P-C4'-P energy: -27.165 tors. eta vs tors. theta energy: -3.553 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: 10, replica: 4 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -158.857710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.857710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.857710 (E_RNA) where: Base-Base interactions energy: -57.827 where: short stacking energy: -52.592 Base-Backbone interact. energy: -0.684 local terms energy: -100.347185 where: bonds (distance) C4'-P energy: -31.883 bonds (distance) P-C4' energy: -35.475 flat angles C4'-P-C4' energy: -19.743 flat angles P-C4'-P energy: -11.309 tors. eta vs tors. theta energy: -1.937 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: 3 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -658.346233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.346233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.346233 (E_RNA) where: Base-Base interactions energy: -457.637 where: short stacking energy: -187.089 Base-Backbone interact. energy: -0.118 local terms energy: -200.590382 where: bonds (distance) C4'-P energy: -33.962 bonds (distance) P-C4' energy: -41.972 flat angles C4'-P-C4' energy: -43.820 flat angles P-C4'-P energy: -24.561 tors. eta vs tors. theta energy: -56.276 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: 2, replica: 5 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -624.213628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.213628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.213628 (E_RNA) where: Base-Base interactions energy: -442.045 where: short stacking energy: -176.020 Base-Backbone interact. energy: -0.673 local terms energy: -181.495909 where: bonds (distance) C4'-P energy: -32.233 bonds (distance) P-C4' energy: -35.176 flat angles C4'-P-C4' energy: -40.107 flat angles P-C4'-P energy: -21.936 tors. eta vs tors. theta energy: -52.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -611.998388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.998388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.998388 (E_RNA) where: Base-Base interactions energy: -411.333 where: short stacking energy: -179.536 Base-Backbone interact. energy: -0.151 local terms energy: -200.514678 where: bonds (distance) C4'-P energy: -39.430 bonds (distance) P-C4' energy: -38.517 flat angles C4'-P-C4' energy: -40.736 flat angles P-C4'-P energy: -27.439 tors. eta vs tors. theta energy: -54.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -564.284562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.284562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.284562 (E_RNA) where: Base-Base interactions energy: -390.593 where: short stacking energy: -150.768 Base-Backbone interact. energy: -0.367 local terms energy: -173.324669 where: bonds (distance) C4'-P energy: -32.182 bonds (distance) P-C4' energy: -40.995 flat angles C4'-P-C4' energy: -37.796 flat angles P-C4'-P energy: -24.262 tors. eta vs tors. theta energy: -38.090 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: 7 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -560.979113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.979113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.979113 (E_RNA) where: Base-Base interactions energy: -381.997 where: short stacking energy: -155.397 Base-Backbone interact. energy: -1.216 local terms energy: -177.766211 where: bonds (distance) C4'-P energy: -35.744 bonds (distance) P-C4' energy: -44.880 flat angles C4'-P-C4' energy: -31.672 flat angles P-C4'-P energy: -17.798 tors. eta vs tors. theta energy: -47.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -453.406447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.406447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.406447 (E_RNA) where: Base-Base interactions energy: -290.640 where: short stacking energy: -131.063 Base-Backbone interact. energy: -1.921 local terms energy: -160.845533 where: bonds (distance) C4'-P energy: -34.697 bonds (distance) P-C4' energy: -32.828 flat angles C4'-P-C4' energy: -34.960 flat angles P-C4'-P energy: -24.239 tors. eta vs tors. theta energy: -34.121 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: 7, replica: 8 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -450.293023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.293023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.293023 (E_RNA) where: Base-Base interactions energy: -296.500 where: short stacking energy: -125.188 Base-Backbone interact. energy: -0.239 local terms energy: -153.553492 where: bonds (distance) C4'-P energy: -36.392 bonds (distance) P-C4' energy: -39.238 flat angles C4'-P-C4' energy: -33.638 flat angles P-C4'-P energy: -17.432 tors. eta vs tors. theta energy: -26.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -322.164183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.164183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.164183 (E_RNA) where: Base-Base interactions energy: -176.151 where: short stacking energy: -81.218 Base-Backbone interact. energy: -0.793 local terms energy: -145.219609 where: bonds (distance) C4'-P energy: -34.429 bonds (distance) P-C4' energy: -43.824 flat angles C4'-P-C4' energy: -34.191 flat angles P-C4'-P energy: -19.273 tors. eta vs tors. theta energy: -13.502 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: 9 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -259.287275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.287275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.287275 (E_RNA) where: Base-Base interactions energy: -141.259 where: short stacking energy: -80.239 Base-Backbone interact. energy: 2.039 local terms energy: -120.066895 where: bonds (distance) C4'-P energy: -25.716 bonds (distance) P-C4' energy: -35.712 flat angles C4'-P-C4' energy: -34.009 flat angles P-C4'-P energy: -11.304 tors. eta vs tors. theta energy: -13.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -162.315228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.315228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.315228 (E_RNA) where: Base-Base interactions energy: -63.255 where: short stacking energy: -54.541 Base-Backbone interact. energy: 0.626 local terms energy: -99.686081 where: bonds (distance) C4'-P energy: -29.631 bonds (distance) P-C4' energy: -29.032 flat angles C4'-P-C4' energy: -28.688 flat angles P-C4'-P energy: -9.007 tors. eta vs tors. theta energy: -3.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -647.677479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.677479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.677479 (E_RNA) where: Base-Base interactions energy: -444.322 where: short stacking energy: -176.113 Base-Backbone interact. energy: -0.719 local terms energy: -202.636826 where: bonds (distance) C4'-P energy: -39.029 bonds (distance) P-C4' energy: -41.593 flat angles C4'-P-C4' energy: -40.138 flat angles P-C4'-P energy: -26.408 tors. eta vs tors. theta energy: -55.469 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: 3 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -640.242408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.242408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.242408 (E_RNA) where: Base-Base interactions energy: -443.327 where: short stacking energy: -170.235 Base-Backbone interact. energy: -1.683 local terms energy: -195.232948 where: bonds (distance) C4'-P energy: -35.084 bonds (distance) P-C4' energy: -37.432 flat angles C4'-P-C4' energy: -40.374 flat angles P-C4'-P energy: -33.395 tors. eta vs tors. theta energy: -48.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -617.917873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.917873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.917873 (E_RNA) where: Base-Base interactions energy: -413.883 where: short stacking energy: -186.449 Base-Backbone interact. energy: -1.080 local terms energy: -202.955483 where: bonds (distance) C4'-P energy: -37.023 bonds (distance) P-C4' energy: -40.410 flat angles C4'-P-C4' energy: -40.781 flat angles P-C4'-P energy: -24.458 tors. eta vs tors. theta energy: -60.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -573.586043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.586043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.586043 (E_RNA) where: Base-Base interactions energy: -399.224 where: short stacking energy: -158.209 Base-Backbone interact. energy: 1.245 local terms energy: -175.606696 where: bonds (distance) C4'-P energy: -38.701 bonds (distance) P-C4' energy: -34.115 flat angles C4'-P-C4' energy: -31.941 flat angles P-C4'-P energy: -28.406 tors. eta vs tors. theta energy: -42.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -550.343168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.343168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.343168 (E_RNA) where: Base-Base interactions energy: -371.472 where: short stacking energy: -165.087 Base-Backbone interact. energy: -0.196 local terms energy: -178.675562 where: bonds (distance) C4'-P energy: -35.875 bonds (distance) P-C4' energy: -32.350 flat angles C4'-P-C4' energy: -37.247 flat angles P-C4'-P energy: -25.690 tors. eta vs tors. theta energy: -47.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -449.513576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.513576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.513576 (E_RNA) where: Base-Base interactions energy: -289.738 where: short stacking energy: -134.129 Base-Backbone interact. energy: 0.951 local terms energy: -160.726165 where: bonds (distance) C4'-P energy: -31.412 bonds (distance) P-C4' energy: -36.447 flat angles C4'-P-C4' energy: -34.840 flat angles P-C4'-P energy: -24.964 tors. eta vs tors. theta energy: -33.064 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: 7, replica: 8 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -429.138636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.138636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.138636 (E_RNA) where: Base-Base interactions energy: -265.670 where: short stacking energy: -108.841 Base-Backbone interact. energy: -0.912 local terms energy: -162.556817 where: bonds (distance) C4'-P energy: -36.246 bonds (distance) P-C4' energy: -35.782 flat angles C4'-P-C4' energy: -37.682 flat angles P-C4'-P energy: -22.373 tors. eta vs tors. theta energy: -30.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -331.956687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.956687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.956687 (E_RNA) where: Base-Base interactions energy: -200.978 where: short stacking energy: -104.431 Base-Backbone interact. energy: -0.890 local terms energy: -130.088817 where: bonds (distance) C4'-P energy: -26.814 bonds (distance) P-C4' energy: -33.873 flat angles C4'-P-C4' energy: -33.531 flat angles P-C4'-P energy: -16.747 tors. eta vs tors. theta energy: -19.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -252.696835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.696835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.696835 (E_RNA) where: Base-Base interactions energy: -117.934 where: short stacking energy: -66.011 Base-Backbone interact. energy: -0.487 local terms energy: -134.275459 where: bonds (distance) C4'-P energy: -37.621 bonds (distance) P-C4' energy: -34.867 flat angles C4'-P-C4' energy: -30.504 flat angles P-C4'-P energy: -21.746 tors. eta vs tors. theta energy: -9.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -159.494412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.494412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.494412 (E_RNA) where: Base-Base interactions energy: -74.975 where: short stacking energy: -62.270 Base-Backbone interact. energy: -0.386 local terms energy: -84.133468 where: bonds (distance) C4'-P energy: -16.855 bonds (distance) P-C4' energy: -29.464 flat angles C4'-P-C4' energy: -19.173 flat angles P-C4'-P energy: -21.539 tors. eta vs tors. theta energy: 2.898 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: 397 Temperature: 0.900000 Total energy: -641.776466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.776466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.776466 (E_RNA) where: Base-Base interactions energy: -441.400 where: short stacking energy: -185.949 Base-Backbone interact. energy: 0.821 local terms energy: -201.197343 where: bonds (distance) C4'-P energy: -38.420 bonds (distance) P-C4' energy: -35.802 flat angles C4'-P-C4' energy: -40.575 flat angles P-C4'-P energy: -28.366 tors. eta vs tors. theta energy: -58.034 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: 3 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -639.222140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.222140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.222140 (E_RNA) where: Base-Base interactions energy: -442.469 where: short stacking energy: -182.351 Base-Backbone interact. energy: -0.545 local terms energy: -196.208095 where: bonds (distance) C4'-P energy: -35.810 bonds (distance) P-C4' energy: -39.364 flat angles C4'-P-C4' energy: -40.400 flat angles P-C4'-P energy: -24.125 tors. eta vs tors. theta energy: -56.510 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: 10 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -618.103357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.103357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.103357 (E_RNA) where: Base-Base interactions energy: -432.268 where: short stacking energy: -186.575 Base-Backbone interact. energy: -1.060 local terms energy: -184.775074 where: bonds (distance) C4'-P energy: -29.590 bonds (distance) P-C4' energy: -32.844 flat angles C4'-P-C4' energy: -45.032 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: -56.511 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: 7 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -572.430458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.430458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.430458 (E_RNA) where: Base-Base interactions energy: -392.708 where: short stacking energy: -176.346 Base-Backbone interact. energy: -1.140 local terms energy: -178.581815 where: bonds (distance) C4'-P energy: -29.061 bonds (distance) P-C4' energy: -30.958 flat angles C4'-P-C4' energy: -43.198 flat angles P-C4'-P energy: -21.911 tors. eta vs tors. theta energy: -53.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -581.518474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.518474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.518474 (E_RNA) where: Base-Base interactions energy: -396.196 where: short stacking energy: -157.485 Base-Backbone interact. energy: -1.825 local terms energy: -183.497029 where: bonds (distance) C4'-P energy: -35.936 bonds (distance) P-C4' energy: -36.622 flat angles C4'-P-C4' energy: -37.810 flat angles P-C4'-P energy: -25.440 tors. eta vs tors. theta energy: -47.689 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: 6, replica: 8 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -438.001181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.001181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.001181 (E_RNA) where: Base-Base interactions energy: -284.439 where: short stacking energy: -116.001 Base-Backbone interact. energy: -1.258 local terms energy: -152.304088 where: bonds (distance) C4'-P energy: -38.319 bonds (distance) P-C4' energy: -37.099 flat angles C4'-P-C4' energy: -38.498 flat angles P-C4'-P energy: -14.965 tors. eta vs tors. theta energy: -23.423 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: 7, replica: 6 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -431.513248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.513248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.513248 (E_RNA) where: Base-Base interactions energy: -300.759 where: short stacking energy: -114.758 Base-Backbone interact. energy: 0.154 local terms energy: -130.908551 where: bonds (distance) C4'-P energy: -28.373 bonds (distance) P-C4' energy: -30.786 flat angles C4'-P-C4' energy: -33.792 flat angles P-C4'-P energy: -15.370 tors. eta vs tors. theta energy: -22.588 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: 1 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -334.245688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.245688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.245688 (E_RNA) where: Base-Base interactions energy: -196.789 where: short stacking energy: -94.776 Base-Backbone interact. energy: -0.669 local terms energy: -136.787273 where: bonds (distance) C4'-P energy: -29.843 bonds (distance) P-C4' energy: -34.277 flat angles C4'-P-C4' energy: -33.836 flat angles P-C4'-P energy: -25.617 tors. eta vs tors. theta energy: -13.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -219.106114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.106114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.106114 (E_RNA) where: Base-Base interactions energy: -104.596 where: short stacking energy: -64.641 Base-Backbone interact. energy: -0.484 local terms energy: -114.026372 where: bonds (distance) C4'-P energy: -30.338 bonds (distance) P-C4' energy: -41.836 flat angles C4'-P-C4' energy: -20.939 flat angles P-C4'-P energy: -18.895 tors. eta vs tors. theta energy: -2.018 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: 4 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -173.552047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.552047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.552047 (E_RNA) where: Base-Base interactions energy: -64.345 where: short stacking energy: -63.228 Base-Backbone interact. energy: -1.652 local terms energy: -107.554720 where: bonds (distance) C4'-P energy: -35.084 bonds (distance) P-C4' energy: -38.323 flat angles C4'-P-C4' energy: -22.352 flat angles P-C4'-P energy: -10.578 tors. eta vs tors. theta energy: -1.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -657.035674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.035674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.035674 (E_RNA) where: Base-Base interactions energy: -453.438 where: short stacking energy: -182.354 Base-Backbone interact. energy: -1.942 local terms energy: -201.654859 where: bonds (distance) C4'-P energy: -35.870 bonds (distance) P-C4' energy: -36.406 flat angles C4'-P-C4' energy: -43.531 flat angles P-C4'-P energy: -35.164 tors. eta vs tors. theta energy: -50.684 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: 2, replica: 5 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -641.227053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.227053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.227053 (E_RNA) where: Base-Base interactions energy: -443.566 where: short stacking energy: -189.715 Base-Backbone interact. energy: -0.544 local terms energy: -197.116484 where: bonds (distance) C4'-P energy: -38.573 bonds (distance) P-C4' energy: -33.425 flat angles C4'-P-C4' energy: -39.276 flat angles P-C4'-P energy: -30.514 tors. eta vs tors. theta energy: -55.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -590.699091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.699091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.699091 (E_RNA) where: Base-Base interactions energy: -398.010 where: short stacking energy: -173.712 Base-Backbone interact. energy: -0.716 local terms energy: -191.972252 where: bonds (distance) C4'-P energy: -36.877 bonds (distance) P-C4' energy: -35.345 flat angles C4'-P-C4' energy: -39.140 flat angles P-C4'-P energy: -28.731 tors. eta vs tors. theta energy: -51.879 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: 10 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -605.964680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.964680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.964680 (E_RNA) where: Base-Base interactions energy: -413.077 where: short stacking energy: -169.696 Base-Backbone interact. energy: -0.103 local terms energy: -192.784585 where: bonds (distance) C4'-P energy: -25.109 bonds (distance) P-C4' energy: -45.606 flat angles C4'-P-C4' energy: -39.145 flat angles P-C4'-P energy: -31.644 tors. eta vs tors. theta energy: -51.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -565.468182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.468182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.468182 (E_RNA) where: Base-Base interactions energy: -380.185 where: short stacking energy: -160.082 Base-Backbone interact. energy: -0.611 local terms energy: -184.672244 where: bonds (distance) C4'-P energy: -30.060 bonds (distance) P-C4' energy: -41.107 flat angles C4'-P-C4' energy: -37.679 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -52.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -433.817581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.817581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.817581 (E_RNA) where: Base-Base interactions energy: -269.832 where: short stacking energy: -116.631 Base-Backbone interact. energy: 0.659 local terms energy: -164.644676 where: bonds (distance) C4'-P energy: -38.686 bonds (distance) P-C4' energy: -37.322 flat angles C4'-P-C4' energy: -38.019 flat angles P-C4'-P energy: -22.783 tors. eta vs tors. theta energy: -27.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -416.708596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.708596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.708596 (E_RNA) where: Base-Base interactions energy: -263.478 where: short stacking energy: -110.835 Base-Backbone interact. energy: 0.179 local terms energy: -153.408803 where: bonds (distance) C4'-P energy: -33.627 bonds (distance) P-C4' energy: -39.122 flat angles C4'-P-C4' energy: -33.345 flat angles P-C4'-P energy: -23.374 tors. eta vs tors. theta energy: -23.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -367.756928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.756928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.756928 (E_RNA) where: Base-Base interactions energy: -219.734 where: short stacking energy: -103.260 Base-Backbone interact. energy: -1.118 local terms energy: -146.904909 where: bonds (distance) C4'-P energy: -33.004 bonds (distance) P-C4' energy: -36.258 flat angles C4'-P-C4' energy: -35.804 flat angles P-C4'-P energy: -17.583 tors. eta vs tors. theta energy: -24.255 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: 9 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -226.285422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.285422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.285422 (E_RNA) where: Base-Base interactions energy: -110.324 where: short stacking energy: -77.253 Base-Backbone interact. energy: 2.015 local terms energy: -117.976204 where: bonds (distance) C4'-P energy: -35.714 bonds (distance) P-C4' energy: -24.464 flat angles C4'-P-C4' energy: -35.241 flat angles P-C4'-P energy: -11.564 tors. eta vs tors. theta energy: -10.994 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: 4 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -164.233437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.233437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.233437 (E_RNA) where: Base-Base interactions energy: -57.826 where: short stacking energy: -47.359 Base-Backbone interact. energy: -0.363 local terms energy: -106.044416 where: bonds (distance) C4'-P energy: -34.247 bonds (distance) P-C4' energy: -31.632 flat angles C4'-P-C4' energy: -35.483 flat angles P-C4'-P energy: -10.216 tors. eta vs tors. theta energy: 5.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -643.967167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.967167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.967167 (E_RNA) where: Base-Base interactions energy: -441.252 where: short stacking energy: -170.843 Base-Backbone interact. energy: -2.797 local terms energy: -199.918044 where: bonds (distance) C4'-P energy: -41.562 bonds (distance) P-C4' energy: -37.523 flat angles C4'-P-C4' energy: -43.097 flat angles P-C4'-P energy: -25.992 tors. eta vs tors. theta energy: -51.744 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: 5 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -632.307338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.307338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.307338 (E_RNA) where: Base-Base interactions energy: -436.007 where: short stacking energy: -185.086 Base-Backbone interact. energy: -0.286 local terms energy: -196.014818 where: bonds (distance) C4'-P energy: -36.276 bonds (distance) P-C4' energy: -38.835 flat angles C4'-P-C4' energy: -40.307 flat angles P-C4'-P energy: -31.959 tors. eta vs tors. theta energy: -48.638 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: 7 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -597.285001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.285001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.285001 (E_RNA) where: Base-Base interactions energy: -416.377 where: short stacking energy: -170.348 Base-Backbone interact. energy: -1.314 local terms energy: -179.594475 where: bonds (distance) C4'-P energy: -37.262 bonds (distance) P-C4' energy: -32.368 flat angles C4'-P-C4' energy: -41.531 flat angles P-C4'-P energy: -25.761 tors. eta vs tors. theta energy: -42.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -570.125107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.125107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.125107 (E_RNA) where: Base-Base interactions energy: -391.936 where: short stacking energy: -152.561 Base-Backbone interact. energy: -0.907 local terms energy: -177.282061 where: bonds (distance) C4'-P energy: -36.637 bonds (distance) P-C4' energy: -32.774 flat angles C4'-P-C4' energy: -39.867 flat angles P-C4'-P energy: -21.085 tors. eta vs tors. theta energy: -46.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -582.263063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.263063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.263063 (E_RNA) where: Base-Base interactions energy: -405.122 where: short stacking energy: -170.819 Base-Backbone interact. energy: -0.352 local terms energy: -176.788956 where: bonds (distance) C4'-P energy: -32.563 bonds (distance) P-C4' energy: -32.563 flat angles C4'-P-C4' energy: -41.585 flat angles P-C4'-P energy: -21.397 tors. eta vs tors. theta energy: -48.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -436.543531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.543531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.543531 (E_RNA) where: Base-Base interactions energy: -284.497 where: short stacking energy: -135.239 Base-Backbone interact. energy: -0.371 local terms energy: -151.676248 where: bonds (distance) C4'-P energy: -27.483 bonds (distance) P-C4' energy: -33.792 flat angles C4'-P-C4' energy: -31.937 flat angles P-C4'-P energy: -26.386 tors. eta vs tors. theta energy: -32.077 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: 6 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -389.555197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.555197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.555197 (E_RNA) where: Base-Base interactions energy: -260.764 where: short stacking energy: -115.941 Base-Backbone interact. energy: 0.065 local terms energy: -128.855817 where: bonds (distance) C4'-P energy: -33.509 bonds (distance) P-C4' energy: -29.620 flat angles C4'-P-C4' energy: -32.750 flat angles P-C4'-P energy: -8.654 tors. eta vs tors. theta energy: -24.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -371.686476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.686476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.686476 (E_RNA) where: Base-Base interactions energy: -231.696 where: short stacking energy: -116.757 Base-Backbone interact. energy: 0.469 local terms energy: -140.459578 where: bonds (distance) C4'-P energy: -34.287 bonds (distance) P-C4' energy: -23.245 flat angles C4'-P-C4' energy: -33.301 flat angles P-C4'-P energy: -18.183 tors. eta vs tors. theta energy: -31.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -243.171765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.171765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.171765 (E_RNA) where: Base-Base interactions energy: -135.015 where: short stacking energy: -57.712 Base-Backbone interact. energy: 5.500 local terms energy: -113.657039 where: bonds (distance) C4'-P energy: -33.061 bonds (distance) P-C4' energy: -30.767 flat angles C4'-P-C4' energy: -31.003 flat angles P-C4'-P energy: -20.347 tors. eta vs tors. theta energy: 1.520 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: 4 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -180.854061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.854061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.854061 (E_RNA) where: Base-Base interactions energy: -68.769 where: short stacking energy: -56.387 Base-Backbone interact. energy: 1.611 local terms energy: -113.696100 where: bonds (distance) C4'-P energy: -31.864 bonds (distance) P-C4' energy: -34.351 flat angles C4'-P-C4' energy: -20.240 flat angles P-C4'-P energy: -20.666 tors. eta vs tors. theta energy: -6.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -652.144762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.144762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.144762 (E_RNA) where: Base-Base interactions energy: -450.722 where: short stacking energy: -187.071 Base-Backbone interact. energy: -0.128 local terms energy: -201.295285 where: bonds (distance) C4'-P energy: -39.085 bonds (distance) P-C4' energy: -34.636 flat angles C4'-P-C4' energy: -43.469 flat angles P-C4'-P energy: -27.820 tors. eta vs tors. theta energy: -56.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -628.765551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.765551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.765551 (E_RNA) where: Base-Base interactions energy: -433.660 where: short stacking energy: -188.040 Base-Backbone interact. energy: 0.140 local terms energy: -195.244951 where: bonds (distance) C4'-P energy: -33.250 bonds (distance) P-C4' energy: -39.184 flat angles C4'-P-C4' energy: -41.468 flat angles P-C4'-P energy: -29.177 tors. eta vs tors. theta energy: -52.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -573.770720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.770720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.770720 (E_RNA) where: Base-Base interactions energy: -398.984 where: short stacking energy: -169.061 Base-Backbone interact. energy: -0.491 local terms energy: -174.295328 where: bonds (distance) C4'-P energy: -38.504 bonds (distance) P-C4' energy: -33.542 flat angles C4'-P-C4' energy: -35.121 flat angles P-C4'-P energy: -24.220 tors. eta vs tors. theta energy: -42.908 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: 7 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -565.652029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.652029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.652029 (E_RNA) where: Base-Base interactions energy: -378.039 where: short stacking energy: -164.906 Base-Backbone interact. energy: -0.190 local terms energy: -187.423078 where: bonds (distance) C4'-P energy: -32.442 bonds (distance) P-C4' energy: -36.627 flat angles C4'-P-C4' energy: -38.641 flat angles P-C4'-P energy: -30.994 tors. eta vs tors. theta energy: -48.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -550.695129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.695129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.695129 (E_RNA) where: Base-Base interactions energy: -380.241 where: short stacking energy: -169.316 Base-Backbone interact. energy: -0.592 local terms energy: -169.862566 where: bonds (distance) C4'-P energy: -27.478 bonds (distance) P-C4' energy: -35.342 flat angles C4'-P-C4' energy: -35.388 flat angles P-C4'-P energy: -25.043 tors. eta vs tors. theta energy: -46.612 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: 6, replica: 8 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -468.312692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.312692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.312692 (E_RNA) where: Base-Base interactions energy: -292.793 where: short stacking energy: -141.215 Base-Backbone interact. energy: -1.153 local terms energy: -174.366789 where: bonds (distance) C4'-P energy: -37.998 bonds (distance) P-C4' energy: -28.777 flat angles C4'-P-C4' energy: -46.333 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -38.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -395.031570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.031570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.031570 (E_RNA) where: Base-Base interactions energy: -252.624 where: short stacking energy: -110.183 Base-Backbone interact. energy: -0.345 local terms energy: -142.063122 where: bonds (distance) C4'-P energy: -26.856 bonds (distance) P-C4' energy: -40.875 flat angles C4'-P-C4' energy: -35.636 flat angles P-C4'-P energy: -26.526 tors. eta vs tors. theta energy: -12.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -370.520413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.520413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.520413 (E_RNA) where: Base-Base interactions energy: -233.907 where: short stacking energy: -118.765 Base-Backbone interact. energy: -0.130 local terms energy: -136.483299 where: bonds (distance) C4'-P energy: -30.841 bonds (distance) P-C4' energy: -30.044 flat angles C4'-P-C4' energy: -32.943 flat angles P-C4'-P energy: -19.993 tors. eta vs tors. theta energy: -22.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -241.483111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.483111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.483111 (E_RNA) where: Base-Base interactions energy: -126.134 where: short stacking energy: -78.820 Base-Backbone interact. energy: 0.678 local terms energy: -116.027166 where: bonds (distance) C4'-P energy: -31.417 bonds (distance) P-C4' energy: -32.370 flat angles C4'-P-C4' energy: -34.666 flat angles P-C4'-P energy: -9.349 tors. eta vs tors. theta energy: -8.225 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: 10, replica: 4 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -171.379455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.379455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.379455 (E_RNA) where: Base-Base interactions energy: -62.731 where: short stacking energy: -60.543 Base-Backbone interact. energy: -0.852 local terms energy: -107.796565 where: bonds (distance) C4'-P energy: -30.306 bonds (distance) P-C4' energy: -33.113 flat angles C4'-P-C4' energy: -27.262 flat angles P-C4'-P energy: -12.010 tors. eta vs tors. theta energy: -5.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -645.786581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.786581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.786581 (E_RNA) where: Base-Base interactions energy: -445.868 where: short stacking energy: -180.205 Base-Backbone interact. energy: -0.687 local terms energy: -199.232027 where: bonds (distance) C4'-P energy: -32.450 bonds (distance) P-C4' energy: -41.329 flat angles C4'-P-C4' energy: -42.034 flat angles P-C4'-P energy: -29.765 tors. eta vs tors. theta energy: -53.653 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: 2, replica: 5 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -627.391629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.391629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.391629 (E_RNA) where: Base-Base interactions energy: -433.607 where: short stacking energy: -181.586 Base-Backbone interact. energy: -0.317 local terms energy: -193.468000 where: bonds (distance) C4'-P energy: -32.997 bonds (distance) P-C4' energy: -35.960 flat angles C4'-P-C4' energy: -40.917 flat angles P-C4'-P energy: -27.313 tors. eta vs tors. theta energy: -56.281 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: 3, replica: 2 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -605.550449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.550449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.550449 (E_RNA) where: Base-Base interactions energy: -417.083 where: short stacking energy: -175.741 Base-Backbone interact. energy: 0.770 local terms energy: -189.237425 where: bonds (distance) C4'-P energy: -36.958 bonds (distance) P-C4' energy: -35.057 flat angles C4'-P-C4' energy: -38.580 flat angles P-C4'-P energy: -18.834 tors. eta vs tors. theta energy: -59.808 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: 7 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -559.638533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.638533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.638533 (E_RNA) where: Base-Base interactions energy: -382.025 where: short stacking energy: -167.053 Base-Backbone interact. energy: -1.165 local terms energy: -176.449093 where: bonds (distance) C4'-P energy: -34.031 bonds (distance) P-C4' energy: -33.511 flat angles C4'-P-C4' energy: -39.622 flat angles P-C4'-P energy: -27.732 tors. eta vs tors. theta energy: -41.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -529.267732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.267732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.267732 (E_RNA) where: Base-Base interactions energy: -343.671 where: short stacking energy: -152.679 Base-Backbone interact. energy: -0.166 local terms energy: -185.430193 where: bonds (distance) C4'-P energy: -38.083 bonds (distance) P-C4' energy: -37.467 flat angles C4'-P-C4' energy: -36.806 flat angles P-C4'-P energy: -30.197 tors. eta vs tors. theta energy: -42.877 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: 6, replica: 6 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -450.705071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.705071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.705071 (E_RNA) where: Base-Base interactions energy: -295.685 where: short stacking energy: -122.258 Base-Backbone interact. energy: -0.237 local terms energy: -154.782597 where: bonds (distance) C4'-P energy: -35.698 bonds (distance) P-C4' energy: -33.778 flat angles C4'-P-C4' energy: -34.864 flat angles P-C4'-P energy: -18.552 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: 7, replica: 8 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -450.060666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.060666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.060666 (E_RNA) where: Base-Base interactions energy: -292.599 where: short stacking energy: -148.298 Base-Backbone interact. energy: -0.924 local terms energy: -156.537761 where: bonds (distance) C4'-P energy: -28.541 bonds (distance) P-C4' energy: -38.577 flat angles C4'-P-C4' energy: -37.646 flat angles P-C4'-P energy: -22.761 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: 8, replica: 1 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -367.754033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.754033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.754033 (E_RNA) where: Base-Base interactions energy: -229.451 where: short stacking energy: -105.246 Base-Backbone interact. energy: -0.401 local terms energy: -137.901641 where: bonds (distance) C4'-P energy: -32.239 bonds (distance) P-C4' energy: -30.157 flat angles C4'-P-C4' energy: -34.906 flat angles P-C4'-P energy: -18.814 tors. eta vs tors. theta energy: -21.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -236.152783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.152783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.152783 (E_RNA) where: Base-Base interactions energy: -147.470 where: short stacking energy: -84.685 Base-Backbone interact. energy: -0.581 local terms energy: -88.101063 where: bonds (distance) C4'-P energy: -28.253 bonds (distance) P-C4' energy: -27.058 flat angles C4'-P-C4' energy: -19.445 flat angles P-C4'-P energy: -1.477 tors. eta vs tors. theta energy: -11.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -165.422963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.422963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.422963 (E_RNA) where: Base-Base interactions energy: -75.563 where: short stacking energy: -48.163 Base-Backbone interact. energy: 0.108 local terms energy: -89.967684 where: bonds (distance) C4'-P energy: -29.921 bonds (distance) P-C4' energy: -26.694 flat angles C4'-P-C4' energy: -31.628 flat angles P-C4'-P energy: -4.620 tors. eta vs tors. theta energy: 2.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -638.424255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.424255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.424255 (E_RNA) where: Base-Base interactions energy: -444.053 where: short stacking energy: -195.266 Base-Backbone interact. energy: -0.905 local terms energy: -193.465994 where: bonds (distance) C4'-P energy: -31.192 bonds (distance) P-C4' energy: -34.147 flat angles C4'-P-C4' energy: -41.433 flat angles P-C4'-P energy: -29.836 tors. eta vs tors. theta energy: -56.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -638.338171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.338171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.338171 (E_RNA) where: Base-Base interactions energy: -440.821 where: short stacking energy: -175.248 Base-Backbone interact. energy: -0.185 local terms energy: -197.332261 where: bonds (distance) C4'-P energy: -33.445 bonds (distance) P-C4' energy: -35.789 flat angles C4'-P-C4' energy: -40.735 flat angles P-C4'-P energy: -32.935 tors. eta vs tors. theta energy: -54.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -592.247447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.247447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.247447 (E_RNA) where: Base-Base interactions energy: -402.126 where: short stacking energy: -173.610 Base-Backbone interact. energy: -1.807 local terms energy: -188.314052 where: bonds (distance) C4'-P energy: -31.444 bonds (distance) P-C4' energy: -37.009 flat angles C4'-P-C4' energy: -38.355 flat angles P-C4'-P energy: -28.255 tors. eta vs tors. theta energy: -53.251 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: 7 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -559.712578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.712578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.712578 (E_RNA) where: Base-Base interactions energy: -385.643 where: short stacking energy: -156.674 Base-Backbone interact. energy: -2.782 local terms energy: -171.287815 where: bonds (distance) C4'-P energy: -34.972 bonds (distance) P-C4' energy: -33.773 flat angles C4'-P-C4' energy: -41.132 flat angles P-C4'-P energy: -24.119 tors. eta vs tors. theta energy: -37.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -505.084209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.084209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.084209 (E_RNA) where: Base-Base interactions energy: -335.118 where: short stacking energy: -145.899 Base-Backbone interact. energy: 1.571 local terms energy: -171.537478 where: bonds (distance) C4'-P energy: -31.265 bonds (distance) P-C4' energy: -37.182 flat angles C4'-P-C4' energy: -39.729 flat angles P-C4'-P energy: -22.891 tors. eta vs tors. theta energy: -40.471 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: 6 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -472.956886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.956886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.956886 (E_RNA) where: Base-Base interactions energy: -324.291 where: short stacking energy: -135.107 Base-Backbone interact. energy: -0.691 local terms energy: -147.974961 where: bonds (distance) C4'-P energy: -31.800 bonds (distance) P-C4' energy: -33.866 flat angles C4'-P-C4' energy: -34.063 flat angles P-C4'-P energy: -22.305 tors. eta vs tors. theta energy: -25.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -454.113926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.113926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.113926 (E_RNA) where: Base-Base interactions energy: -289.147 where: short stacking energy: -132.110 Base-Backbone interact. energy: -0.441 local terms energy: -164.525759 where: bonds (distance) C4'-P energy: -30.803 bonds (distance) P-C4' energy: -32.400 flat angles C4'-P-C4' energy: -36.586 flat angles P-C4'-P energy: -31.158 tors. eta vs tors. theta energy: -33.579 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: 1 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -364.225240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.225240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.225240 (E_RNA) where: Base-Base interactions energy: -221.743 where: short stacking energy: -109.794 Base-Backbone interact. energy: 0.105 local terms energy: -142.587015 where: bonds (distance) C4'-P energy: -32.020 bonds (distance) P-C4' energy: -28.590 flat angles C4'-P-C4' energy: -34.907 flat angles P-C4'-P energy: -23.664 tors. eta vs tors. theta energy: -23.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -242.609928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.609928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.609928 (E_RNA) where: Base-Base interactions energy: -140.906 where: short stacking energy: -84.015 Base-Backbone interact. energy: -0.222 local terms energy: -101.481888 where: bonds (distance) C4'-P energy: -32.595 bonds (distance) P-C4' energy: -29.791 flat angles C4'-P-C4' energy: -20.595 flat angles P-C4'-P energy: -13.432 tors. eta vs tors. theta energy: -5.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -179.201206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.201206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.201206 (E_RNA) where: Base-Base interactions energy: -81.207 where: short stacking energy: -79.405 Base-Backbone interact. energy: 1.187 local terms energy: -99.181497 where: bonds (distance) C4'-P energy: -25.346 bonds (distance) P-C4' energy: -33.437 flat angles C4'-P-C4' energy: -17.228 flat angles P-C4'-P energy: -17.282 tors. eta vs tors. theta energy: -5.888 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: 5 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -654.843541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.843541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.843541 (E_RNA) where: Base-Base interactions energy: -449.586 where: short stacking energy: -188.912 Base-Backbone interact. energy: -0.625 local terms energy: -204.632707 where: bonds (distance) C4'-P energy: -34.756 bonds (distance) P-C4' energy: -38.337 flat angles C4'-P-C4' energy: -43.848 flat angles P-C4'-P energy: -30.381 tors. eta vs tors. theta energy: -57.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -624.909573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.909573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.909573 (E_RNA) where: Base-Base interactions energy: -440.497 where: short stacking energy: -179.724 Base-Backbone interact. energy: -0.087 local terms energy: -184.325248 where: bonds (distance) C4'-P energy: -36.067 bonds (distance) P-C4' energy: -35.112 flat angles C4'-P-C4' energy: -37.310 flat angles P-C4'-P energy: -24.034 tors. eta vs tors. theta energy: -51.802 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: 2 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -589.381713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.381713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.381713 (E_RNA) where: Base-Base interactions energy: -401.690 where: short stacking energy: -175.028 Base-Backbone interact. energy: -0.921 local terms energy: -186.770145 where: bonds (distance) C4'-P energy: -38.266 bonds (distance) P-C4' energy: -31.691 flat angles C4'-P-C4' energy: -41.899 flat angles P-C4'-P energy: -20.901 tors. eta vs tors. theta energy: -54.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -506.845631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.845631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.845631 (E_RNA) where: Base-Base interactions energy: -338.782 where: short stacking energy: -155.421 Base-Backbone interact. energy: -0.603 local terms energy: -167.460759 where: bonds (distance) C4'-P energy: -32.691 bonds (distance) P-C4' energy: -30.194 flat angles C4'-P-C4' energy: -35.929 flat angles P-C4'-P energy: -23.999 tors. eta vs tors. theta energy: -44.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -537.215546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.215546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.215546 (E_RNA) where: Base-Base interactions energy: -357.038 where: short stacking energy: -141.857 Base-Backbone interact. energy: -0.054 local terms energy: -180.123565 where: bonds (distance) C4'-P energy: -30.519 bonds (distance) P-C4' energy: -38.261 flat angles C4'-P-C4' energy: -39.656 flat angles P-C4'-P energy: -29.469 tors. eta vs tors. theta energy: -42.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -455.505344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.505344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.505344 (E_RNA) where: Base-Base interactions energy: -295.229 where: short stacking energy: -138.792 Base-Backbone interact. energy: -0.243 local terms energy: -160.033566 where: bonds (distance) C4'-P energy: -28.232 bonds (distance) P-C4' energy: -39.295 flat angles C4'-P-C4' energy: -38.729 flat angles P-C4'-P energy: -21.660 tors. eta vs tors. theta energy: -32.118 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: 7, replica: 6 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -454.711848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.711848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.711848 (E_RNA) where: Base-Base interactions energy: -301.856 where: short stacking energy: -117.504 Base-Backbone interact. energy: -0.001 local terms energy: -152.855746 where: bonds (distance) C4'-P energy: -33.218 bonds (distance) P-C4' energy: -35.369 flat angles C4'-P-C4' energy: -37.106 flat angles P-C4'-P energy: -22.123 tors. eta vs tors. theta energy: -25.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -335.049177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.049177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.049177 (E_RNA) where: Base-Base interactions energy: -212.965 where: short stacking energy: -119.745 Base-Backbone interact. energy: -0.686 local terms energy: -121.398336 where: bonds (distance) C4'-P energy: -33.986 bonds (distance) P-C4' energy: -25.153 flat angles C4'-P-C4' energy: -23.320 flat angles P-C4'-P energy: -17.223 tors. eta vs tors. theta energy: -21.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -245.419676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.419676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.419676 (E_RNA) where: Base-Base interactions energy: -132.235 where: short stacking energy: -75.357 Base-Backbone interact. energy: 2.471 local terms energy: -115.656108 where: bonds (distance) C4'-P energy: -37.810 bonds (distance) P-C4' energy: -26.317 flat angles C4'-P-C4' energy: -30.457 flat angles P-C4'-P energy: -15.004 tors. eta vs tors. theta energy: -6.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -198.725397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.725397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.725397 (E_RNA) where: Base-Base interactions energy: -85.649 where: short stacking energy: -51.902 Base-Backbone interact. energy: -1.699 local terms energy: -111.377699 where: bonds (distance) C4'-P energy: -30.651 bonds (distance) P-C4' energy: -34.104 flat angles C4'-P-C4' energy: -25.038 flat angles P-C4'-P energy: -23.046 tors. eta vs tors. theta energy: 1.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -659.015223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.015223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.015223 (E_RNA) where: Base-Base interactions energy: -451.867 where: short stacking energy: -184.698 Base-Backbone interact. energy: -0.444 local terms energy: -206.703640 where: bonds (distance) C4'-P energy: -38.059 bonds (distance) P-C4' energy: -36.631 flat angles C4'-P-C4' energy: -46.195 flat angles P-C4'-P energy: -26.607 tors. eta vs tors. theta energy: -59.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -645.090360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.090360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.090360 (E_RNA) where: Base-Base interactions energy: -445.202 where: short stacking energy: -182.318 Base-Backbone interact. energy: -1.574 local terms energy: -198.313497 where: bonds (distance) C4'-P energy: -37.833 bonds (distance) P-C4' energy: -32.015 flat angles C4'-P-C4' energy: -40.422 flat angles P-C4'-P energy: -33.126 tors. eta vs tors. theta energy: -54.917 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: 2 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -608.377940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.377940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.377940 (E_RNA) where: Base-Base interactions energy: -409.371 where: short stacking energy: -177.540 Base-Backbone interact. energy: -2.047 local terms energy: -196.959275 where: bonds (distance) C4'-P energy: -41.368 bonds (distance) P-C4' energy: -38.941 flat angles C4'-P-C4' energy: -36.185 flat angles P-C4'-P energy: -27.243 tors. eta vs tors. theta energy: -53.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -507.607517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.607517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.607517 (E_RNA) where: Base-Base interactions energy: -333.242 where: short stacking energy: -142.272 Base-Backbone interact. energy: -0.117 local terms energy: -174.248487 where: bonds (distance) C4'-P energy: -30.227 bonds (distance) P-C4' energy: -36.290 flat angles C4'-P-C4' energy: -40.848 flat angles P-C4'-P energy: -28.868 tors. eta vs tors. theta energy: -38.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -466.288106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.288106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.288106 (E_RNA) where: Base-Base interactions energy: -293.813 where: short stacking energy: -140.834 Base-Backbone interact. energy: -1.259 local terms energy: -171.215571 where: bonds (distance) C4'-P energy: -37.745 bonds (distance) P-C4' energy: -34.274 flat angles C4'-P-C4' energy: -33.569 flat angles P-C4'-P energy: -26.692 tors. eta vs tors. theta energy: -38.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -549.251817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.251817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.251817 (E_RNA) where: Base-Base interactions energy: -384.427 where: short stacking energy: -161.134 Base-Backbone interact. energy: 0.622 local terms energy: -165.447197 where: bonds (distance) C4'-P energy: -27.280 bonds (distance) P-C4' energy: -33.171 flat angles C4'-P-C4' energy: -38.430 flat angles P-C4'-P energy: -20.848 tors. eta vs tors. theta energy: -45.719 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: 7, replica: 6 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -467.453237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.453237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.453237 (E_RNA) where: Base-Base interactions energy: -325.470 where: short stacking energy: -141.480 Base-Backbone interact. energy: 2.420 local terms energy: -144.403097 where: bonds (distance) C4'-P energy: -30.522 bonds (distance) P-C4' energy: -29.445 flat angles C4'-P-C4' energy: -34.029 flat angles P-C4'-P energy: -15.422 tors. eta vs tors. theta energy: -34.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -361.353935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.353935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.353935 (E_RNA) where: Base-Base interactions energy: -224.763 where: short stacking energy: -99.449 Base-Backbone interact. energy: -0.275 local terms energy: -136.315713 where: bonds (distance) C4'-P energy: -27.844 bonds (distance) P-C4' energy: -40.811 flat angles C4'-P-C4' energy: -28.415 flat angles P-C4'-P energy: -21.012 tors. eta vs tors. theta energy: -18.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -182.922774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.922774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.922774 (E_RNA) where: Base-Base interactions energy: -78.342 where: short stacking energy: -57.276 Base-Backbone interact. energy: 3.053 local terms energy: -107.633508 where: bonds (distance) C4'-P energy: -27.663 bonds (distance) P-C4' energy: -34.910 flat angles C4'-P-C4' energy: -30.836 flat angles P-C4'-P energy: -17.183 tors. eta vs tors. theta energy: 2.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -236.334270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.334270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.334270 (E_RNA) where: Base-Base interactions energy: -126.651 where: short stacking energy: -64.661 Base-Backbone interact. energy: -0.713 local terms energy: -108.970062 where: bonds (distance) C4'-P energy: -25.447 bonds (distance) P-C4' energy: -39.353 flat angles C4'-P-C4' energy: -29.503 flat angles P-C4'-P energy: -7.279 tors. eta vs tors. theta energy: -7.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -667.787462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.787462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.787462 (E_RNA) where: Base-Base interactions energy: -458.894 where: short stacking energy: -192.510 Base-Backbone interact. energy: -2.776 local terms energy: -206.117735 where: bonds (distance) C4'-P energy: -32.926 bonds (distance) P-C4' energy: -41.985 flat angles C4'-P-C4' energy: -45.600 flat angles P-C4'-P energy: -31.918 tors. eta vs tors. theta energy: -53.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -616.167372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.167372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.167372 (E_RNA) where: Base-Base interactions energy: -416.405 where: short stacking energy: -184.411 Base-Backbone interact. energy: -2.373 local terms energy: -197.390043 where: bonds (distance) C4'-P energy: -37.948 bonds (distance) P-C4' energy: -35.113 flat angles C4'-P-C4' energy: -46.365 flat angles P-C4'-P energy: -24.155 tors. eta vs tors. theta energy: -53.809 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: 3 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -628.573506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.573506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.573506 (E_RNA) where: Base-Base interactions energy: -442.732 where: short stacking energy: -182.823 Base-Backbone interact. energy: -0.375 local terms energy: -185.465749 where: bonds (distance) C4'-P energy: -29.393 bonds (distance) P-C4' energy: -36.581 flat angles C4'-P-C4' energy: -38.964 flat angles P-C4'-P energy: -30.648 tors. eta vs tors. theta energy: -49.878 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: 10 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -524.916236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.916236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.916236 (E_RNA) where: Base-Base interactions energy: -356.160 where: short stacking energy: -148.855 Base-Backbone interact. energy: -1.201 local terms energy: -167.555393 where: bonds (distance) C4'-P energy: -30.182 bonds (distance) P-C4' energy: -29.006 flat angles C4'-P-C4' energy: -42.681 flat angles P-C4'-P energy: -26.925 tors. eta vs tors. theta energy: -38.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -469.212886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.212886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.212886 (E_RNA) where: Base-Base interactions energy: -293.077 where: short stacking energy: -140.172 Base-Backbone interact. energy: -0.382 local terms energy: -175.754259 where: bonds (distance) C4'-P energy: -35.388 bonds (distance) P-C4' energy: -32.455 flat angles C4'-P-C4' energy: -37.844 flat angles P-C4'-P energy: -31.052 tors. eta vs tors. theta energy: -39.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -574.245244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.245244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.245244 (E_RNA) where: Base-Base interactions energy: -391.806 where: short stacking energy: -162.708 Base-Backbone interact. energy: -0.094 local terms energy: -182.345808 where: bonds (distance) C4'-P energy: -32.493 bonds (distance) P-C4' energy: -33.170 flat angles C4'-P-C4' energy: -39.823 flat angles P-C4'-P energy: -26.022 tors. eta vs tors. theta energy: -50.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -458.931210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.931210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.931210 (E_RNA) where: Base-Base interactions energy: -320.744 where: short stacking energy: -137.244 Base-Backbone interact. energy: 2.328 local terms energy: -140.514738 where: bonds (distance) C4'-P energy: -28.439 bonds (distance) P-C4' energy: -30.985 flat angles C4'-P-C4' energy: -36.217 flat angles P-C4'-P energy: -18.893 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: 8, replica: 1 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -323.780190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.780190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.780190 (E_RNA) where: Base-Base interactions energy: -191.578 where: short stacking energy: -95.879 Base-Backbone interact. energy: -0.267 local terms energy: -131.935049 where: bonds (distance) C4'-P energy: -29.583 bonds (distance) P-C4' energy: -29.102 flat angles C4'-P-C4' energy: -34.324 flat angles P-C4'-P energy: -21.690 tors. eta vs tors. theta energy: -17.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -205.908004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.908004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.908004 (E_RNA) where: Base-Base interactions energy: -101.686 where: short stacking energy: -57.522 Base-Backbone interact. energy: -1.504 local terms energy: -102.718223 where: bonds (distance) C4'-P energy: -22.084 bonds (distance) P-C4' energy: -32.027 flat angles C4'-P-C4' energy: -26.372 flat angles P-C4'-P energy: -23.605 tors. eta vs tors. theta energy: 1.369 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: 9 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -217.888170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.888170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.888170 (E_RNA) where: Base-Base interactions energy: -116.775 where: short stacking energy: -66.679 Base-Backbone interact. energy: 5.828 local terms energy: -106.941508 where: bonds (distance) C4'-P energy: -35.857 bonds (distance) P-C4' energy: -31.274 flat angles C4'-P-C4' energy: -19.778 flat angles P-C4'-P energy: -20.245 tors. eta vs tors. theta energy: 0.212 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: 406 Temperature: 0.900000 Total energy: -664.722420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.722420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.722420 (E_RNA) where: Base-Base interactions energy: -462.123 where: short stacking energy: -197.968 Base-Backbone interact. energy: 0.358 local terms energy: -202.957410 where: bonds (distance) C4'-P energy: -35.861 bonds (distance) P-C4' energy: -40.398 flat angles C4'-P-C4' energy: -39.099 flat angles P-C4'-P energy: -26.937 tors. eta vs tors. theta energy: -60.663 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: 2 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -607.018094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.018094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.018094 (E_RNA) where: Base-Base interactions energy: -417.812 where: short stacking energy: -168.423 Base-Backbone interact. energy: -2.048 local terms energy: -187.157538 where: bonds (distance) C4'-P energy: -37.026 bonds (distance) P-C4' energy: -31.653 flat angles C4'-P-C4' energy: -41.762 flat angles P-C4'-P energy: -28.373 tors. eta vs tors. theta energy: -48.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -618.026644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.026644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.026644 (E_RNA) where: Base-Base interactions energy: -429.191 where: short stacking energy: -172.741 Base-Backbone interact. energy: -0.990 local terms energy: -187.845486 where: bonds (distance) C4'-P energy: -29.385 bonds (distance) P-C4' energy: -36.394 flat angles C4'-P-C4' energy: -43.202 flat angles P-C4'-P energy: -27.653 tors. eta vs tors. theta energy: -51.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -534.856991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.856991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.856991 (E_RNA) where: Base-Base interactions energy: -370.727 where: short stacking energy: -149.864 Base-Backbone interact. energy: -0.868 local terms energy: -163.261786 where: bonds (distance) C4'-P energy: -28.430 bonds (distance) P-C4' energy: -34.775 flat angles C4'-P-C4' energy: -29.742 flat angles P-C4'-P energy: -27.636 tors. eta vs tors. theta energy: -42.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -549.754874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.754874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.754874 (E_RNA) where: Base-Base interactions energy: -392.090 where: short stacking energy: -167.783 Base-Backbone interact. energy: -0.794 local terms energy: -156.870060 where: bonds (distance) C4'-P energy: -21.567 bonds (distance) P-C4' energy: -21.049 flat angles C4'-P-C4' energy: -40.308 flat angles P-C4'-P energy: -24.179 tors. eta vs tors. theta energy: -49.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -442.425385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.425385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.425385 (E_RNA) where: Base-Base interactions energy: -292.596 where: short stacking energy: -138.504 Base-Backbone interact. energy: -1.929 local terms energy: -147.900285 where: bonds (distance) C4'-P energy: -26.762 bonds (distance) P-C4' energy: -35.113 flat angles C4'-P-C4' energy: -27.700 flat angles P-C4'-P energy: -21.442 tors. eta vs tors. theta energy: -36.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -294.241329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.241329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.241329 (E_RNA) where: Base-Base interactions energy: -164.686 where: short stacking energy: -89.825 Base-Backbone interact. energy: -1.077 local terms energy: -128.478825 where: bonds (distance) C4'-P energy: -31.679 bonds (distance) P-C4' energy: -37.396 flat angles C4'-P-C4' energy: -29.845 flat angles P-C4'-P energy: -17.657 tors. eta vs tors. theta energy: -11.903 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: 8, replica: 6 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -423.535626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.535626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.535626 (E_RNA) where: Base-Base interactions energy: -286.455 where: short stacking energy: -119.536 Base-Backbone interact. energy: -1.145 local terms energy: -135.935478 where: bonds (distance) C4'-P energy: -35.535 bonds (distance) P-C4' energy: -24.223 flat angles C4'-P-C4' energy: -34.725 flat angles P-C4'-P energy: -17.397 tors. eta vs tors. theta energy: -24.055 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: 406 Temperature: 1.300000 Total energy: -219.132411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.132411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.132411 (E_RNA) where: Base-Base interactions energy: -106.091 where: short stacking energy: -70.661 Base-Backbone interact. energy: -1.492 local terms energy: -111.548471 where: bonds (distance) C4'-P energy: -27.189 bonds (distance) P-C4' energy: -31.314 flat angles C4'-P-C4' energy: -38.140 flat angles P-C4'-P energy: -14.383 tors. eta vs tors. theta energy: -0.522 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: 10, replica: 9 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -193.858697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.858697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.858697 (E_RNA) where: Base-Base interactions energy: -82.562 where: short stacking energy: -58.890 Base-Backbone interact. energy: 0.124 local terms energy: -111.420667 where: bonds (distance) C4'-P energy: -31.518 bonds (distance) P-C4' energy: -33.275 flat angles C4'-P-C4' energy: -29.749 flat angles P-C4'-P energy: -14.364 tors. eta vs tors. theta energy: -2.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -643.922212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.922212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.922212 (E_RNA) where: Base-Base interactions energy: -434.426 where: short stacking energy: -192.306 Base-Backbone interact. energy: -0.531 local terms energy: -208.965682 where: bonds (distance) C4'-P energy: -36.368 bonds (distance) P-C4' energy: -36.397 flat angles C4'-P-C4' energy: -45.860 flat angles P-C4'-P energy: -32.425 tors. eta vs tors. theta energy: -57.916 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: 2 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -618.686552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.686552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.686552 (E_RNA) where: Base-Base interactions energy: -427.648 where: short stacking energy: -194.607 Base-Backbone interact. energy: -1.259 local terms energy: -189.779207 where: bonds (distance) C4'-P energy: -36.856 bonds (distance) P-C4' energy: -33.570 flat angles C4'-P-C4' energy: -40.996 flat angles P-C4'-P energy: -25.922 tors. eta vs tors. theta energy: -52.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -611.404047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.404047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.404047 (E_RNA) where: Base-Base interactions energy: -426.581 where: short stacking energy: -178.170 Base-Backbone interact. energy: -0.115 local terms energy: -184.708512 where: bonds (distance) C4'-P energy: -34.467 bonds (distance) P-C4' energy: -37.199 flat angles C4'-P-C4' energy: -35.389 flat angles P-C4'-P energy: -24.946 tors. eta vs tors. theta energy: -52.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -554.910774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.910774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.910774 (E_RNA) where: Base-Base interactions energy: -383.357 where: short stacking energy: -169.512 Base-Backbone interact. energy: -0.063 local terms energy: -171.490892 where: bonds (distance) C4'-P energy: -29.390 bonds (distance) P-C4' energy: -33.743 flat angles C4'-P-C4' energy: -40.526 flat angles P-C4'-P energy: -17.112 tors. eta vs tors. theta energy: -50.721 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: 5, replica: 10 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -553.047372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.047372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.047372 (E_RNA) where: Base-Base interactions energy: -370.913 where: short stacking energy: -164.151 Base-Backbone interact. energy: -0.158 local terms energy: -181.976011 where: bonds (distance) C4'-P energy: -34.596 bonds (distance) P-C4' energy: -38.659 flat angles C4'-P-C4' energy: -40.322 flat angles P-C4'-P energy: -21.507 tors. eta vs tors. theta energy: -46.891 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: 8 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -458.990351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.990351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.990351 (E_RNA) where: Base-Base interactions energy: -297.222 where: short stacking energy: -123.251 Base-Backbone interact. energy: -1.055 local terms energy: -160.713323 where: bonds (distance) C4'-P energy: -27.819 bonds (distance) P-C4' energy: -43.411 flat angles C4'-P-C4' energy: -32.181 flat angles P-C4'-P energy: -30.184 tors. eta vs tors. theta energy: -27.119 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: 407 Temperature: 1.200000 Total energy: -291.710844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.710844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.710844 (E_RNA) where: Base-Base interactions energy: -159.514 where: short stacking energy: -85.391 Base-Backbone interact. energy: -0.669 local terms energy: -131.528156 where: bonds (distance) C4'-P energy: -29.000 bonds (distance) P-C4' energy: -36.932 flat angles C4'-P-C4' energy: -32.315 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -9.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -430.625883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.625883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.625883 (E_RNA) where: Base-Base interactions energy: -292.412 where: short stacking energy: -126.878 Base-Backbone interact. energy: 1.452 local terms energy: -139.665635 where: bonds (distance) C4'-P energy: -24.623 bonds (distance) P-C4' energy: -34.927 flat angles C4'-P-C4' energy: -27.868 flat angles P-C4'-P energy: -24.530 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: 9, replica: 4 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -201.699658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.699658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.699658 (E_RNA) where: Base-Base interactions energy: -68.587 where: short stacking energy: -58.491 Base-Backbone interact. energy: -0.448 local terms energy: -132.664491 where: bonds (distance) C4'-P energy: -37.609 bonds (distance) P-C4' energy: -40.878 flat angles C4'-P-C4' energy: -35.952 flat angles P-C4'-P energy: -19.530 tors. eta vs tors. theta energy: 1.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -181.316871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.316871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.316871 (E_RNA) where: Base-Base interactions energy: -82.190 where: short stacking energy: -50.366 Base-Backbone interact. energy: -0.333 local terms energy: -98.794059 where: bonds (distance) C4'-P energy: -28.121 bonds (distance) P-C4' energy: -29.813 flat angles C4'-P-C4' energy: -22.874 flat angles P-C4'-P energy: -17.425 tors. eta vs tors. theta energy: -0.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -640.691759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.691759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.691759 (E_RNA) where: Base-Base interactions energy: -440.117 where: short stacking energy: -185.522 Base-Backbone interact. energy: -0.485 local terms energy: -200.089499 where: bonds (distance) C4'-P energy: -33.427 bonds (distance) P-C4' energy: -40.023 flat angles C4'-P-C4' energy: -42.581 flat angles P-C4'-P energy: -30.857 tors. eta vs tors. theta energy: -53.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -608.989049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.989049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.989049 (E_RNA) where: Base-Base interactions energy: -409.517 where: short stacking energy: -166.692 Base-Backbone interact. energy: -3.256 local terms energy: -196.216053 where: bonds (distance) C4'-P energy: -32.434 bonds (distance) P-C4' energy: -43.527 flat angles C4'-P-C4' energy: -41.219 flat angles P-C4'-P energy: -27.461 tors. eta vs tors. theta energy: -51.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -619.820235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.820235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.820235 (E_RNA) where: Base-Base interactions energy: -434.203 where: short stacking energy: -179.627 Base-Backbone interact. energy: -0.049 local terms energy: -185.567936 where: bonds (distance) C4'-P energy: -35.944 bonds (distance) P-C4' energy: -34.070 flat angles C4'-P-C4' energy: -41.597 flat angles P-C4'-P energy: -27.929 tors. eta vs tors. theta energy: -46.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -565.082629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.082629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.082629 (E_RNA) where: Base-Base interactions energy: -377.457 where: short stacking energy: -161.760 Base-Backbone interact. energy: 0.023 local terms energy: -187.648697 where: bonds (distance) C4'-P energy: -29.160 bonds (distance) P-C4' energy: -39.849 flat angles C4'-P-C4' energy: -42.333 flat angles P-C4'-P energy: -28.722 tors. eta vs tors. theta energy: -47.584 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: 5, replica: 10 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -528.506842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.506842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.506842 (E_RNA) where: Base-Base interactions energy: -354.864 where: short stacking energy: -161.754 Base-Backbone interact. energy: -0.509 local terms energy: -173.133683 where: bonds (distance) C4'-P energy: -23.073 bonds (distance) P-C4' energy: -38.577 flat angles C4'-P-C4' energy: -37.614 flat angles P-C4'-P energy: -24.033 tors. eta vs tors. theta energy: -49.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -439.655946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.655946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.655946 (E_RNA) where: Base-Base interactions energy: -276.246 where: short stacking energy: -130.382 Base-Backbone interact. energy: 0.792 local terms energy: -164.202411 where: bonds (distance) C4'-P energy: -38.479 bonds (distance) P-C4' energy: -31.205 flat angles C4'-P-C4' energy: -40.118 flat angles P-C4'-P energy: -26.760 tors. eta vs tors. theta energy: -27.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -437.399201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.399201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.399201 (E_RNA) where: Base-Base interactions energy: -294.173 where: short stacking energy: -131.753 Base-Backbone interact. energy: -0.601 local terms energy: -142.625734 where: bonds (distance) C4'-P energy: -22.920 bonds (distance) P-C4' energy: -39.096 flat angles C4'-P-C4' energy: -31.287 flat angles P-C4'-P energy: -25.093 tors. eta vs tors. theta energy: -24.230 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: 1 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -280.509849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.509849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.509849 (E_RNA) where: Base-Base interactions energy: -170.260 where: short stacking energy: -78.892 Base-Backbone interact. energy: -0.498 local terms energy: -109.751522 where: bonds (distance) C4'-P energy: -27.783 bonds (distance) P-C4' energy: -37.849 flat angles C4'-P-C4' energy: -15.934 flat angles P-C4'-P energy: -18.251 tors. eta vs tors. theta energy: -9.934 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: 9 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -176.425974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.425974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.425974 (E_RNA) where: Base-Base interactions energy: -64.977 where: short stacking energy: -61.237 Base-Backbone interact. energy: 0.874 local terms energy: -112.323370 where: bonds (distance) C4'-P energy: -26.370 bonds (distance) P-C4' energy: -32.056 flat angles C4'-P-C4' energy: -34.343 flat angles P-C4'-P energy: -23.131 tors. eta vs tors. theta energy: 3.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -169.507347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.507347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.507347 (E_RNA) where: Base-Base interactions energy: -59.240 where: short stacking energy: -41.313 Base-Backbone interact. energy: 0.539 local terms energy: -110.805930 where: bonds (distance) C4'-P energy: -27.928 bonds (distance) P-C4' energy: -29.218 flat angles C4'-P-C4' energy: -27.516 flat angles P-C4'-P energy: -22.849 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: 1, replica: 5 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -655.441492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.441492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.441492 (E_RNA) where: Base-Base interactions energy: -447.862 where: short stacking energy: -190.358 Base-Backbone interact. energy: -0.225 local terms energy: -207.354166 where: bonds (distance) C4'-P energy: -42.460 bonds (distance) P-C4' energy: -33.357 flat angles C4'-P-C4' energy: -37.936 flat angles P-C4'-P energy: -32.655 tors. eta vs tors. theta energy: -60.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -632.285894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.285894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.285894 (E_RNA) where: Base-Base interactions energy: -446.001 where: short stacking energy: -179.346 Base-Backbone interact. energy: -1.812 local terms energy: -184.472146 where: bonds (distance) C4'-P energy: -42.637 bonds (distance) P-C4' energy: -38.634 flat angles C4'-P-C4' energy: -40.153 flat angles P-C4'-P energy: -17.404 tors. eta vs tors. theta energy: -45.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -607.528011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.528011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.528011 (E_RNA) where: Base-Base interactions energy: -418.454 where: short stacking energy: -180.579 Base-Backbone interact. energy: -1.540 local terms energy: -187.534365 where: bonds (distance) C4'-P energy: -36.227 bonds (distance) P-C4' energy: -36.587 flat angles C4'-P-C4' energy: -40.809 flat angles P-C4'-P energy: -18.281 tors. eta vs tors. theta energy: -55.630 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: 7 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -579.203129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.203129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.203129 (E_RNA) where: Base-Base interactions energy: -400.751 where: short stacking energy: -173.592 Base-Backbone interact. energy: 0.095 local terms energy: -178.546829 where: bonds (distance) C4'-P energy: -30.919 bonds (distance) P-C4' energy: -36.310 flat angles C4'-P-C4' energy: -34.357 flat angles P-C4'-P energy: -27.207 tors. eta vs tors. theta energy: -49.753 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: 10 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -550.484568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.484568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.484568 (E_RNA) where: Base-Base interactions energy: -368.711 where: short stacking energy: -153.879 Base-Backbone interact. energy: -1.708 local terms energy: -180.066148 where: bonds (distance) C4'-P energy: -35.672 bonds (distance) P-C4' energy: -40.368 flat angles C4'-P-C4' energy: -34.568 flat angles P-C4'-P energy: -21.797 tors. eta vs tors. theta energy: -47.661 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: 6, replica: 8 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -444.726914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.726914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.726914 (E_RNA) where: Base-Base interactions energy: -296.629 where: short stacking energy: -133.424 Base-Backbone interact. energy: -0.961 local terms energy: -147.136430 where: bonds (distance) C4'-P energy: -29.817 bonds (distance) P-C4' energy: -31.990 flat angles C4'-P-C4' energy: -31.562 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: -32.047 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: 409 Temperature: 1.200000 Total energy: -434.649800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.649800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.649800 (E_RNA) where: Base-Base interactions energy: -283.498 where: short stacking energy: -108.009 Base-Backbone interact. energy: 0.229 local terms energy: -151.380749 where: bonds (distance) C4'-P energy: -35.960 bonds (distance) P-C4' energy: -38.827 flat angles C4'-P-C4' energy: -32.188 flat angles P-C4'-P energy: -23.363 tors. eta vs tors. theta energy: -21.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -276.028566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.028566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.028566 (E_RNA) where: Base-Base interactions energy: -148.666 where: short stacking energy: -89.324 Base-Backbone interact. energy: -0.405 local terms energy: -126.957805 where: bonds (distance) C4'-P energy: -25.872 bonds (distance) P-C4' energy: -31.324 flat angles C4'-P-C4' energy: -37.712 flat angles P-C4'-P energy: -17.416 tors. eta vs tors. theta energy: -14.633 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: 9 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -176.399628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.399628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.399628 (E_RNA) where: Base-Base interactions energy: -65.175 where: short stacking energy: -38.638 Base-Backbone interact. energy: -1.036 local terms energy: -110.188410 where: bonds (distance) C4'-P energy: -25.539 bonds (distance) P-C4' energy: -29.086 flat angles C4'-P-C4' energy: -34.046 flat angles P-C4'-P energy: -24.665 tors. eta vs tors. theta energy: 3.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -172.910819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.910819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.910819 (E_RNA) where: Base-Base interactions energy: -76.105 where: short stacking energy: -50.796 Base-Backbone interact. energy: -0.207 local terms energy: -96.599298 where: bonds (distance) C4'-P energy: -19.869 bonds (distance) P-C4' energy: -26.259 flat angles C4'-P-C4' energy: -25.985 flat angles P-C4'-P energy: -24.102 tors. eta vs tors. theta energy: -0.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -654.610338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.610338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.610338 (E_RNA) where: Base-Base interactions energy: -449.559 where: short stacking energy: -189.485 Base-Backbone interact. energy: -1.118 local terms energy: -203.932508 where: bonds (distance) C4'-P energy: -40.644 bonds (distance) P-C4' energy: -31.799 flat angles C4'-P-C4' energy: -35.773 flat angles P-C4'-P energy: -33.897 tors. eta vs tors. theta energy: -61.819 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: 3 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -629.627882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.627882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.627882 (E_RNA) where: Base-Base interactions energy: -455.767 where: short stacking energy: -173.641 Base-Backbone interact. energy: -0.334 local terms energy: -173.526241 where: bonds (distance) C4'-P energy: -28.560 bonds (distance) P-C4' energy: -37.947 flat angles C4'-P-C4' energy: -45.067 flat angles P-C4'-P energy: -18.551 tors. eta vs tors. theta energy: -43.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -596.585673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.585673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.585673 (E_RNA) where: Base-Base interactions energy: -399.060 where: short stacking energy: -180.176 Base-Backbone interact. energy: -1.379 local terms energy: -196.146338 where: bonds (distance) C4'-P energy: -36.414 bonds (distance) P-C4' energy: -31.812 flat angles C4'-P-C4' energy: -45.101 flat angles P-C4'-P energy: -26.310 tors. eta vs tors. theta energy: -56.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -565.922153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.922153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.922153 (E_RNA) where: Base-Base interactions energy: -387.845 where: short stacking energy: -169.836 Base-Backbone interact. energy: -0.427 local terms energy: -177.650064 where: bonds (distance) C4'-P energy: -35.793 bonds (distance) P-C4' energy: -33.764 flat angles C4'-P-C4' energy: -37.320 flat angles P-C4'-P energy: -24.013 tors. eta vs tors. theta energy: -46.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -553.185271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.185271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.185271 (E_RNA) where: Base-Base interactions energy: -382.310 where: short stacking energy: -162.138 Base-Backbone interact. energy: -0.773 local terms energy: -170.102574 where: bonds (distance) C4'-P energy: -31.584 bonds (distance) P-C4' energy: -34.010 flat angles C4'-P-C4' energy: -37.653 flat angles P-C4'-P energy: -14.925 tors. eta vs tors. theta energy: -51.930 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: 6, replica: 8 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -466.963807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.963807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.963807 (E_RNA) where: Base-Base interactions energy: -296.865 where: short stacking energy: -133.496 Base-Backbone interact. energy: -0.265 local terms energy: -169.833299 where: bonds (distance) C4'-P energy: -29.447 bonds (distance) P-C4' energy: -37.188 flat angles C4'-P-C4' energy: -39.144 flat angles P-C4'-P energy: -32.629 tors. eta vs tors. theta energy: -31.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -439.514992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.514992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.514992 (E_RNA) where: Base-Base interactions energy: -288.580 where: short stacking energy: -127.774 Base-Backbone interact. energy: -1.017 local terms energy: -149.918245 where: bonds (distance) C4'-P energy: -33.652 bonds (distance) P-C4' energy: -37.036 flat angles C4'-P-C4' energy: -34.956 flat angles P-C4'-P energy: -17.782 tors. eta vs tors. theta energy: -26.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -275.363518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.363518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.363518 (E_RNA) where: Base-Base interactions energy: -156.312 where: short stacking energy: -95.896 Base-Backbone interact. energy: 0.626 local terms energy: -119.678239 where: bonds (distance) C4'-P energy: -32.013 bonds (distance) P-C4' energy: -27.648 flat angles C4'-P-C4' energy: -28.633 flat angles P-C4'-P energy: -16.974 tors. eta vs tors. theta energy: -14.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -195.726232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.726232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.726232 (E_RNA) where: Base-Base interactions energy: -79.120 where: short stacking energy: -55.850 Base-Backbone interact. energy: -0.599 local terms energy: -116.007489 where: bonds (distance) C4'-P energy: -29.041 bonds (distance) P-C4' energy: -41.717 flat angles C4'-P-C4' energy: -23.188 flat angles P-C4'-P energy: -22.036 tors. eta vs tors. theta energy: -0.026 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: 10, replica: 4 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -157.272810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.272810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.272810 (E_RNA) where: Base-Base interactions energy: -49.889 where: short stacking energy: -35.081 Base-Backbone interact. energy: -0.612 local terms energy: -106.772757 where: bonds (distance) C4'-P energy: -31.393 bonds (distance) P-C4' energy: -36.707 flat angles C4'-P-C4' energy: -34.345 flat angles P-C4'-P energy: -16.396 tors. eta vs tors. theta energy: 12.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -669.071379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.071379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.071379 (E_RNA) where: Base-Base interactions energy: -458.590 where: short stacking energy: -191.511 Base-Backbone interact. energy: -0.775 local terms energy: -209.706146 where: bonds (distance) C4'-P energy: -36.624 bonds (distance) P-C4' energy: -40.160 flat angles C4'-P-C4' energy: -43.732 flat angles P-C4'-P energy: -29.260 tors. eta vs tors. theta energy: -59.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -613.318142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.318142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.318142 (E_RNA) where: Base-Base interactions energy: -452.429 where: short stacking energy: -168.423 Base-Backbone interact. energy: -0.818 local terms energy: -160.071071 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -38.025 flat angles C4'-P-C4' energy: -40.463 flat angles P-C4'-P energy: -15.878 tors. eta vs tors. theta energy: -40.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -613.798456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.798456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.798456 (E_RNA) where: Base-Base interactions energy: -413.009 where: short stacking energy: -170.885 Base-Backbone interact. energy: 0.088 local terms energy: -200.877017 where: bonds (distance) C4'-P energy: -36.667 bonds (distance) P-C4' energy: -39.851 flat angles C4'-P-C4' energy: -39.719 flat angles P-C4'-P energy: -25.912 tors. eta vs tors. theta energy: -58.728 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: 411 Temperature: 1.050000 Total energy: -561.939788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.939788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.939788 (E_RNA) where: Base-Base interactions energy: -391.564 where: short stacking energy: -164.439 Base-Backbone interact. energy: -0.546 local terms energy: -169.829408 where: bonds (distance) C4'-P energy: -30.049 bonds (distance) P-C4' energy: -27.823 flat angles C4'-P-C4' energy: -34.584 flat angles P-C4'-P energy: -31.429 tors. eta vs tors. theta energy: -45.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -567.407187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.407187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.407187 (E_RNA) where: Base-Base interactions energy: -376.748 where: short stacking energy: -169.083 Base-Backbone interact. energy: -0.339 local terms energy: -190.320252 where: bonds (distance) C4'-P energy: -37.960 bonds (distance) P-C4' energy: -42.135 flat angles C4'-P-C4' energy: -36.566 flat angles P-C4'-P energy: -27.423 tors. eta vs tors. theta energy: -46.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -472.768884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.768884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.768884 (E_RNA) where: Base-Base interactions energy: -312.225 where: short stacking energy: -139.467 Base-Backbone interact. energy: -0.643 local terms energy: -159.900989 where: bonds (distance) C4'-P energy: -38.270 bonds (distance) P-C4' energy: -31.113 flat angles C4'-P-C4' energy: -34.084 flat angles P-C4'-P energy: -25.912 tors. eta vs tors. theta energy: -30.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -443.534350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.534350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.534350 (E_RNA) where: Base-Base interactions energy: -291.011 where: short stacking energy: -135.640 Base-Backbone interact. energy: -1.577 local terms energy: -150.946293 where: bonds (distance) C4'-P energy: -33.252 bonds (distance) P-C4' energy: -35.860 flat angles C4'-P-C4' energy: -30.695 flat angles P-C4'-P energy: -20.772 tors. eta vs tors. theta energy: -30.367 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: 8, replica: 1 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -287.225811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.225811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.225811 (E_RNA) where: Base-Base interactions energy: -151.501 where: short stacking energy: -95.081 Base-Backbone interact. energy: -0.412 local terms energy: -135.312868 where: bonds (distance) C4'-P energy: -29.694 bonds (distance) P-C4' energy: -33.929 flat angles C4'-P-C4' energy: -30.384 flat angles P-C4'-P energy: -20.902 tors. eta vs tors. theta energy: -20.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -199.849441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.849441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.849441 (E_RNA) where: Base-Base interactions energy: -73.715 where: short stacking energy: -54.034 Base-Backbone interact. energy: 0.528 local terms energy: -126.663121 where: bonds (distance) C4'-P energy: -38.077 bonds (distance) P-C4' energy: -35.875 flat angles C4'-P-C4' energy: -32.916 flat angles P-C4'-P energy: -12.571 tors. eta vs tors. theta energy: -7.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -195.493609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.493609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.493609 (E_RNA) where: Base-Base interactions energy: -94.609 where: short stacking energy: -58.349 Base-Backbone interact. energy: 1.443 local terms energy: -102.327911 where: bonds (distance) C4'-P energy: -28.333 bonds (distance) P-C4' energy: -36.233 flat angles C4'-P-C4' energy: -19.160 flat angles P-C4'-P energy: -18.350 tors. eta vs tors. theta energy: -0.251 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: 1, replica: 5 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -661.440485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.440485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.440485 (E_RNA) where: Base-Base interactions energy: -469.494 where: short stacking energy: -203.319 Base-Backbone interact. energy: 3.838 local terms energy: -195.784249 where: bonds (distance) C4'-P energy: -34.694 bonds (distance) P-C4' energy: -34.740 flat angles C4'-P-C4' energy: -44.017 flat angles P-C4'-P energy: -25.436 tors. eta vs tors. theta energy: -56.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -611.721986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.721986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.721986 (E_RNA) where: Base-Base interactions energy: -432.764 where: short stacking energy: -176.283 Base-Backbone interact. energy: 0.784 local terms energy: -179.741220 where: bonds (distance) C4'-P energy: -35.658 bonds (distance) P-C4' energy: -40.151 flat angles C4'-P-C4' energy: -40.763 flat angles P-C4'-P energy: -21.593 tors. eta vs tors. theta energy: -41.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -596.659567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.659567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.659567 (E_RNA) where: Base-Base interactions energy: -406.310 where: short stacking energy: -167.469 Base-Backbone interact. energy: -1.582 local terms energy: -188.767950 where: bonds (distance) C4'-P energy: -31.376 bonds (distance) P-C4' energy: -41.810 flat angles C4'-P-C4' energy: -34.315 flat angles P-C4'-P energy: -24.794 tors. eta vs tors. theta energy: -56.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -560.375711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.375711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.375711 (E_RNA) where: Base-Base interactions energy: -378.133 where: short stacking energy: -162.476 Base-Backbone interact. energy: -0.611 local terms energy: -181.632027 where: bonds (distance) C4'-P energy: -32.478 bonds (distance) P-C4' energy: -37.383 flat angles C4'-P-C4' energy: -36.898 flat angles P-C4'-P energy: -29.797 tors. eta vs tors. theta energy: -45.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -550.640485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.640485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.640485 (E_RNA) where: Base-Base interactions energy: -369.303 where: short stacking energy: -168.203 Base-Backbone interact. energy: -0.654 local terms energy: -180.683322 where: bonds (distance) C4'-P energy: -34.044 bonds (distance) P-C4' energy: -31.287 flat angles C4'-P-C4' energy: -40.164 flat angles P-C4'-P energy: -28.974 tors. eta vs tors. theta energy: -46.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -469.286153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.286153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.286153 (E_RNA) where: Base-Base interactions energy: -308.601 where: short stacking energy: -135.125 Base-Backbone interact. energy: -1.087 local terms energy: -159.598625 where: bonds (distance) C4'-P energy: -28.505 bonds (distance) P-C4' energy: -42.044 flat angles C4'-P-C4' energy: -30.516 flat angles P-C4'-P energy: -26.823 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: 7, replica: 8 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -437.548906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.548906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.548906 (E_RNA) where: Base-Base interactions energy: -268.786 where: short stacking energy: -113.787 Base-Backbone interact. energy: -0.816 local terms energy: -167.946638 where: bonds (distance) C4'-P energy: -38.631 bonds (distance) P-C4' energy: -33.219 flat angles C4'-P-C4' energy: -32.783 flat angles P-C4'-P energy: -27.752 tors. eta vs tors. theta energy: -35.561 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: 8, replica: 1 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -276.253800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.253800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.253800 (E_RNA) where: Base-Base interactions energy: -144.436 where: short stacking energy: -89.280 Base-Backbone interact. energy: 1.064 local terms energy: -132.882144 where: bonds (distance) C4'-P energy: -33.145 bonds (distance) P-C4' energy: -30.767 flat angles C4'-P-C4' energy: -27.159 flat angles P-C4'-P energy: -24.661 tors. eta vs tors. theta energy: -17.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -184.309541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.309541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.309541 (E_RNA) where: Base-Base interactions energy: -66.776 where: short stacking energy: -53.429 Base-Backbone interact. energy: -0.317 local terms energy: -117.216119 where: bonds (distance) C4'-P energy: -36.472 bonds (distance) P-C4' energy: -28.740 flat angles C4'-P-C4' energy: -26.165 flat angles P-C4'-P energy: -19.545 tors. eta vs tors. theta energy: -6.294 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: 4 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -175.391670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.391670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.391670 (E_RNA) where: Base-Base interactions energy: -73.878 where: short stacking energy: -64.416 Base-Backbone interact. energy: -0.785 local terms energy: -100.729060 where: bonds (distance) C4'-P energy: -29.138 bonds (distance) P-C4' energy: -41.147 flat angles C4'-P-C4' energy: -21.634 flat angles P-C4'-P energy: -14.181 tors. eta vs tors. theta energy: 5.371 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: 413 Temperature: 0.900000 Total energy: -666.336984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.336984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.336984 (E_RNA) where: Base-Base interactions energy: -457.171 where: short stacking energy: -204.588 Base-Backbone interact. energy: -0.292 local terms energy: -208.873350 where: bonds (distance) C4'-P energy: -36.585 bonds (distance) P-C4' energy: -38.832 flat angles C4'-P-C4' energy: -38.650 flat angles P-C4'-P energy: -34.498 tors. eta vs tors. theta energy: -60.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -624.775139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.775139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.775139 (E_RNA) where: Base-Base interactions energy: -447.081 where: short stacking energy: -186.852 Base-Backbone interact. energy: -1.379 local terms energy: -176.315936 where: bonds (distance) C4'-P energy: -29.850 bonds (distance) P-C4' energy: -38.467 flat angles C4'-P-C4' energy: -42.944 flat angles P-C4'-P energy: -25.536 tors. eta vs tors. theta energy: -39.519 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: 2 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -589.367411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.367411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.367411 (E_RNA) where: Base-Base interactions energy: -404.474 where: short stacking energy: -163.509 Base-Backbone interact. energy: -0.531 local terms energy: -184.361820 where: bonds (distance) C4'-P energy: -39.396 bonds (distance) P-C4' energy: -40.298 flat angles C4'-P-C4' energy: -39.093 flat angles P-C4'-P energy: -20.017 tors. eta vs tors. theta energy: -45.558 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: 7 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -541.240290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.240290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.240290 (E_RNA) where: Base-Base interactions energy: -363.828 where: short stacking energy: -149.010 Base-Backbone interact. energy: -1.096 local terms energy: -176.316313 where: bonds (distance) C4'-P energy: -31.682 bonds (distance) P-C4' energy: -37.955 flat angles C4'-P-C4' energy: -38.497 flat angles P-C4'-P energy: -30.714 tors. eta vs tors. theta energy: -37.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -572.005840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.005840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.005840 (E_RNA) where: Base-Base interactions energy: -403.521 where: short stacking energy: -182.485 Base-Backbone interact. energy: -0.231 local terms energy: -168.253535 where: bonds (distance) C4'-P energy: -36.149 bonds (distance) P-C4' energy: -26.541 flat angles C4'-P-C4' energy: -40.610 flat angles P-C4'-P energy: -18.071 tors. eta vs tors. theta energy: -46.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -479.681623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.681623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.681623 (E_RNA) where: Base-Base interactions energy: -321.912 where: short stacking energy: -156.266 Base-Backbone interact. energy: -0.622 local terms energy: -157.148172 where: bonds (distance) C4'-P energy: -34.825 bonds (distance) P-C4' energy: -32.021 flat angles C4'-P-C4' energy: -26.713 flat angles P-C4'-P energy: -24.947 tors. eta vs tors. theta energy: -38.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -422.107020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.107020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.107020 (E_RNA) where: Base-Base interactions energy: -273.021 where: short stacking energy: -116.874 Base-Backbone interact. energy: 2.556 local terms energy: -151.642647 where: bonds (distance) C4'-P energy: -33.426 bonds (distance) P-C4' energy: -33.982 flat angles C4'-P-C4' energy: -34.627 flat angles P-C4'-P energy: -25.585 tors. eta vs tors. theta energy: -24.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -281.439732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.439732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.439732 (E_RNA) where: Base-Base interactions energy: -168.687 where: short stacking energy: -76.163 Base-Backbone interact. energy: -1.537 local terms energy: -111.215256 where: bonds (distance) C4'-P energy: -28.684 bonds (distance) P-C4' energy: -31.738 flat angles C4'-P-C4' energy: -23.500 flat angles P-C4'-P energy: -24.614 tors. eta vs tors. theta energy: -2.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -202.965649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.965649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.965649 (E_RNA) where: Base-Base interactions energy: -88.193 where: short stacking energy: -67.541 Base-Backbone interact. energy: -0.019 local terms energy: -114.753138 where: bonds (distance) C4'-P energy: -34.682 bonds (distance) P-C4' energy: -30.164 flat angles C4'-P-C4' energy: -22.887 flat angles P-C4'-P energy: -14.747 tors. eta vs tors. theta energy: -12.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -231.277383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.277383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.277383 (E_RNA) where: Base-Base interactions energy: -120.541 where: short stacking energy: -60.198 Base-Backbone interact. energy: -0.244 local terms energy: -110.491717 where: bonds (distance) C4'-P energy: -29.693 bonds (distance) P-C4' energy: -31.800 flat angles C4'-P-C4' energy: -20.928 flat angles P-C4'-P energy: -16.160 tors. eta vs tors. theta energy: -11.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -669.999910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.999910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.999910 (E_RNA) where: Base-Base interactions energy: -462.905 where: short stacking energy: -198.016 Base-Backbone interact. energy: 0.225 local terms energy: -207.319733 where: bonds (distance) C4'-P energy: -35.474 bonds (distance) P-C4' energy: -42.188 flat angles C4'-P-C4' energy: -46.096 flat angles P-C4'-P energy: -28.591 tors. eta vs tors. theta energy: -54.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -620.862336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.862336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.862336 (E_RNA) where: Base-Base interactions energy: -442.827 where: short stacking energy: -171.209 Base-Backbone interact. energy: -0.051 local terms energy: -177.984671 where: bonds (distance) C4'-P energy: -35.527 bonds (distance) P-C4' energy: -33.561 flat angles C4'-P-C4' energy: -41.488 flat angles P-C4'-P energy: -22.058 tors. eta vs tors. theta energy: -45.351 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: 2 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -596.340907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.340907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.340907 (E_RNA) where: Base-Base interactions energy: -394.719 where: short stacking energy: -160.293 Base-Backbone interact. energy: -0.367 local terms energy: -201.254898 where: bonds (distance) C4'-P energy: -41.624 bonds (distance) P-C4' energy: -40.332 flat angles C4'-P-C4' energy: -42.348 flat angles P-C4'-P energy: -29.826 tors. eta vs tors. theta energy: -47.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -543.841321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.841321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.841321 (E_RNA) where: Base-Base interactions energy: -382.824 where: short stacking energy: -147.706 Base-Backbone interact. energy: -0.210 local terms energy: -160.807617 where: bonds (distance) C4'-P energy: -32.569 bonds (distance) P-C4' energy: -28.614 flat angles C4'-P-C4' energy: -34.122 flat angles P-C4'-P energy: -28.427 tors. eta vs tors. theta energy: -37.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -578.308199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.308199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.308199 (E_RNA) where: Base-Base interactions energy: -383.394 where: short stacking energy: -169.847 Base-Backbone interact. energy: 5.657 local terms energy: -200.571203 where: bonds (distance) C4'-P energy: -36.059 bonds (distance) P-C4' energy: -38.278 flat angles C4'-P-C4' energy: -39.694 flat angles P-C4'-P energy: -35.165 tors. eta vs tors. theta energy: -51.375 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: 6 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -466.660018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.660018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.660018 (E_RNA) where: Base-Base interactions energy: -308.328 where: short stacking energy: -144.982 Base-Backbone interact. energy: 0.197 local terms energy: -158.529053 where: bonds (distance) C4'-P energy: -28.761 bonds (distance) P-C4' energy: -30.177 flat angles C4'-P-C4' energy: -43.433 flat angles P-C4'-P energy: -26.085 tors. eta vs tors. theta energy: -30.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -419.729557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.729557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.729557 (E_RNA) where: Base-Base interactions energy: -276.747 where: short stacking energy: -125.445 Base-Backbone interact. energy: 0.849 local terms energy: -143.831873 where: bonds (distance) C4'-P energy: -31.435 bonds (distance) P-C4' energy: -34.371 flat angles C4'-P-C4' energy: -27.852 flat angles P-C4'-P energy: -25.101 tors. eta vs tors. theta energy: -25.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -248.453011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.453011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.453011 (E_RNA) where: Base-Base interactions energy: -144.362 where: short stacking energy: -78.925 Base-Backbone interact. energy: 0.446 local terms energy: -104.537032 where: bonds (distance) C4'-P energy: -22.706 bonds (distance) P-C4' energy: -29.540 flat angles C4'-P-C4' energy: -25.878 flat angles P-C4'-P energy: -18.229 tors. eta vs tors. theta energy: -8.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -283.419360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.419360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.419360 (E_RNA) where: Base-Base interactions energy: -155.935 where: short stacking energy: -76.795 Base-Backbone interact. energy: -1.114 local terms energy: -126.370310 where: bonds (distance) C4'-P energy: -30.092 bonds (distance) P-C4' energy: -31.137 flat angles C4'-P-C4' energy: -35.457 flat angles P-C4'-P energy: -17.896 tors. eta vs tors. theta energy: -11.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -211.766373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.766373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.766373 (E_RNA) where: Base-Base interactions energy: -114.523 where: short stacking energy: -57.382 Base-Backbone interact. energy: 1.797 local terms energy: -99.040391 where: bonds (distance) C4'-P energy: -19.423 bonds (distance) P-C4' energy: -37.120 flat angles C4'-P-C4' energy: -32.738 flat angles P-C4'-P energy: -15.879 tors. eta vs tors. theta energy: 6.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -661.465281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.465281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.465281 (E_RNA) where: Base-Base interactions energy: -453.443 where: short stacking energy: -198.060 Base-Backbone interact. energy: -3.971 local terms energy: -204.051719 where: bonds (distance) C4'-P energy: -35.197 bonds (distance) P-C4' energy: -38.156 flat angles C4'-P-C4' energy: -43.898 flat angles P-C4'-P energy: -27.990 tors. eta vs tors. theta energy: -58.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -621.863645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.863645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.863645 (E_RNA) where: Base-Base interactions energy: -433.687 where: short stacking energy: -171.903 Base-Backbone interact. energy: -0.644 local terms energy: -187.532573 where: bonds (distance) C4'-P energy: -39.611 bonds (distance) P-C4' energy: -34.819 flat angles C4'-P-C4' energy: -40.465 flat angles P-C4'-P energy: -28.369 tors. eta vs tors. theta energy: -44.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -602.819014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.819014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.819014 (E_RNA) where: Base-Base interactions energy: -424.738 where: short stacking energy: -160.136 Base-Backbone interact. energy: -1.061 local terms energy: -177.019822 where: bonds (distance) C4'-P energy: -33.128 bonds (distance) P-C4' energy: -32.783 flat angles C4'-P-C4' energy: -37.134 flat angles P-C4'-P energy: -25.874 tors. eta vs tors. theta energy: -48.101 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: 10 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -578.951060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.951060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.951060 (E_RNA) where: Base-Base interactions energy: -389.767 where: short stacking energy: -172.707 Base-Backbone interact. energy: -0.583 local terms energy: -188.600988 where: bonds (distance) C4'-P energy: -34.575 bonds (distance) P-C4' energy: -39.431 flat angles C4'-P-C4' energy: -39.079 flat angles P-C4'-P energy: -26.988 tors. eta vs tors. theta energy: -48.527 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: 7 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -529.730733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.730733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.730733 (E_RNA) where: Base-Base interactions energy: -355.240 where: short stacking energy: -155.226 Base-Backbone interact. energy: -0.088 local terms energy: -174.403422 where: bonds (distance) C4'-P energy: -33.177 bonds (distance) P-C4' energy: -41.047 flat angles C4'-P-C4' energy: -34.395 flat angles P-C4'-P energy: -26.213 tors. eta vs tors. theta energy: -39.571 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: 6, replica: 6 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -462.568757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.568757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.568757 (E_RNA) where: Base-Base interactions energy: -305.159 where: short stacking energy: -137.235 Base-Backbone interact. energy: 6.320 local terms energy: -163.729625 where: bonds (distance) C4'-P energy: -36.334 bonds (distance) P-C4' energy: -38.023 flat angles C4'-P-C4' energy: -26.596 flat angles P-C4'-P energy: -26.775 tors. eta vs tors. theta energy: -36.000 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: 415 Temperature: 1.200000 Total energy: -403.149837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.149837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.149837 (E_RNA) where: Base-Base interactions energy: -264.307 where: short stacking energy: -110.068 Base-Backbone interact. energy: 1.125 local terms energy: -139.967798 where: bonds (distance) C4'-P energy: -32.785 bonds (distance) P-C4' energy: -36.577 flat angles C4'-P-C4' energy: -30.241 flat angles P-C4'-P energy: -24.137 tors. eta vs tors. theta energy: -16.228 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: 4 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -345.784223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.784223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.784223 (E_RNA) where: Base-Base interactions energy: -216.329 where: short stacking energy: -95.892 Base-Backbone interact. energy: -1.142 local terms energy: -128.312757 where: bonds (distance) C4'-P energy: -37.735 bonds (distance) P-C4' energy: -30.468 flat angles C4'-P-C4' energy: -29.258 flat angles P-C4'-P energy: -18.902 tors. eta vs tors. theta energy: -11.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -232.775406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.775406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.775406 (E_RNA) where: Base-Base interactions energy: -135.181 where: short stacking energy: -79.038 Base-Backbone interact. energy: 1.390 local terms energy: -98.983712 where: bonds (distance) C4'-P energy: -19.956 bonds (distance) P-C4' energy: -35.854 flat angles C4'-P-C4' energy: -21.952 flat angles P-C4'-P energy: -17.854 tors. eta vs tors. theta energy: -3.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -168.025025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.025025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.025025 (E_RNA) where: Base-Base interactions energy: -62.324 where: short stacking energy: -41.474 Base-Backbone interact. energy: 1.470 local terms energy: -107.171344 where: bonds (distance) C4'-P energy: -34.062 bonds (distance) P-C4' energy: -21.181 flat angles C4'-P-C4' energy: -33.974 flat angles P-C4'-P energy: -22.981 tors. eta vs tors. theta energy: 5.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -648.345384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.345384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.345384 (E_RNA) where: Base-Base interactions energy: -444.585 where: short stacking energy: -199.150 Base-Backbone interact. energy: -1.033 local terms energy: -202.727362 where: bonds (distance) C4'-P energy: -34.393 bonds (distance) P-C4' energy: -37.364 flat angles C4'-P-C4' energy: -41.892 flat angles P-C4'-P energy: -28.910 tors. eta vs tors. theta energy: -60.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -631.683512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.683512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.683512 (E_RNA) where: Base-Base interactions energy: -438.977 where: short stacking energy: -165.581 Base-Backbone interact. energy: 0.975 local terms energy: -193.681900 where: bonds (distance) C4'-P energy: -36.931 bonds (distance) P-C4' energy: -38.913 flat angles C4'-P-C4' energy: -44.355 flat angles P-C4'-P energy: -28.462 tors. eta vs tors. theta energy: -45.020 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: 3, replica: 10 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -616.426952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.426952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.426952 (E_RNA) where: Base-Base interactions energy: -422.936 where: short stacking energy: -182.925 Base-Backbone interact. energy: -0.569 local terms energy: -192.921229 where: bonds (distance) C4'-P energy: -36.783 bonds (distance) P-C4' energy: -31.902 flat angles C4'-P-C4' energy: -37.741 flat angles P-C4'-P energy: -27.913 tors. eta vs tors. theta energy: -58.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -572.163205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.163205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.163205 (E_RNA) where: Base-Base interactions energy: -391.798 where: short stacking energy: -158.716 Base-Backbone interact. energy: -1.454 local terms energy: -178.911271 where: bonds (distance) C4'-P energy: -39.395 bonds (distance) P-C4' energy: -30.090 flat angles C4'-P-C4' energy: -36.665 flat angles P-C4'-P energy: -27.310 tors. eta vs tors. theta energy: -45.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -569.912459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.912459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.912459 (E_RNA) where: Base-Base interactions energy: -383.068 where: short stacking energy: -177.819 Base-Backbone interact. energy: -0.558 local terms energy: -186.286070 where: bonds (distance) C4'-P energy: -34.503 bonds (distance) P-C4' energy: -38.164 flat angles C4'-P-C4' energy: -37.603 flat angles P-C4'-P energy: -20.987 tors. eta vs tors. theta energy: -55.029 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: 6, replica: 6 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -458.669143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.669143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.669143 (E_RNA) where: Base-Base interactions energy: -305.385 where: short stacking energy: -137.926 Base-Backbone interact. energy: -0.434 local terms energy: -152.850086 where: bonds (distance) C4'-P energy: -23.946 bonds (distance) P-C4' energy: -29.656 flat angles C4'-P-C4' energy: -35.324 flat angles P-C4'-P energy: -32.803 tors. eta vs tors. theta energy: -31.121 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: 7, replica: 4 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -365.946764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.946764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.946764 (E_RNA) where: Base-Base interactions energy: -211.572 where: short stacking energy: -91.263 Base-Backbone interact. energy: -2.513 local terms energy: -151.861316 where: bonds (distance) C4'-P energy: -39.839 bonds (distance) P-C4' energy: -39.314 flat angles C4'-P-C4' energy: -35.341 flat angles P-C4'-P energy: -20.374 tors. eta vs tors. theta energy: -16.993 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: 8 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -391.149650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.149650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.149650 (E_RNA) where: Base-Base interactions energy: -248.740 where: short stacking energy: -113.691 Base-Backbone interact. energy: 0.365 local terms energy: -142.774679 where: bonds (distance) C4'-P energy: -32.923 bonds (distance) P-C4' energy: -29.003 flat angles C4'-P-C4' energy: -35.187 flat angles P-C4'-P energy: -18.829 tors. eta vs tors. theta energy: -26.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -232.155746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.155746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.155746 (E_RNA) where: Base-Base interactions energy: -101.394 where: short stacking energy: -57.963 Base-Backbone interact. energy: -0.480 local terms energy: -130.282156 where: bonds (distance) C4'-P energy: -32.613 bonds (distance) P-C4' energy: -37.283 flat angles C4'-P-C4' energy: -27.917 flat angles P-C4'-P energy: -18.410 tors. eta vs tors. theta energy: -14.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -164.110960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.110960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.110960 (E_RNA) where: Base-Base interactions energy: -65.309 where: short stacking energy: -42.006 Base-Backbone interact. energy: -0.706 local terms energy: -98.095667 where: bonds (distance) C4'-P energy: -26.949 bonds (distance) P-C4' energy: -36.437 flat angles C4'-P-C4' energy: -22.481 flat angles P-C4'-P energy: -14.016 tors. eta vs tors. theta energy: 1.788 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: 1, replica: 5 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -642.957301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.957301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.957301 (E_RNA) where: Base-Base interactions energy: -432.919 where: short stacking energy: -191.709 Base-Backbone interact. energy: -0.401 local terms energy: -209.637233 where: bonds (distance) C4'-P energy: -34.667 bonds (distance) P-C4' energy: -43.904 flat angles C4'-P-C4' energy: -39.942 flat angles P-C4'-P energy: -31.163 tors. eta vs tors. theta energy: -59.961 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: 2, replica: 10 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -614.501237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.501237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.501237 (E_RNA) where: Base-Base interactions energy: -412.046 where: short stacking energy: -184.168 Base-Backbone interact. energy: -0.449 local terms energy: -202.006019 where: bonds (distance) C4'-P energy: -34.222 bonds (distance) P-C4' energy: -37.585 flat angles C4'-P-C4' energy: -43.180 flat angles P-C4'-P energy: -30.167 tors. eta vs tors. theta energy: -56.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -611.959942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.959942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.959942 (E_RNA) where: Base-Base interactions energy: -449.489 where: short stacking energy: -169.758 Base-Backbone interact. energy: 0.779 local terms energy: -163.249708 where: bonds (distance) C4'-P energy: -27.871 bonds (distance) P-C4' energy: -35.781 flat angles C4'-P-C4' energy: -33.426 flat angles P-C4'-P energy: -21.616 tors. eta vs tors. theta energy: -44.555 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: 4, replica: 2 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -573.383066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.383066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.383066 (E_RNA) where: Base-Base interactions energy: -385.009 where: short stacking energy: -155.087 Base-Backbone interact. energy: -1.504 local terms energy: -186.870126 where: bonds (distance) C4'-P energy: -34.298 bonds (distance) P-C4' energy: -38.618 flat angles C4'-P-C4' energy: -36.606 flat angles P-C4'-P energy: -27.943 tors. eta vs tors. theta energy: -49.405 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: 7 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -540.589564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.589564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.589564 (E_RNA) where: Base-Base interactions energy: -365.607 where: short stacking energy: -163.896 Base-Backbone interact. energy: 0.363 local terms energy: -175.346527 where: bonds (distance) C4'-P energy: -35.929 bonds (distance) P-C4' energy: -32.704 flat angles C4'-P-C4' energy: -38.948 flat angles P-C4'-P energy: -23.160 tors. eta vs tors. theta energy: -44.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -438.940720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.940720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.940720 (E_RNA) where: Base-Base interactions energy: -301.847 where: short stacking energy: -122.619 Base-Backbone interact. energy: -0.927 local terms energy: -136.166877 where: bonds (distance) C4'-P energy: -20.243 bonds (distance) P-C4' energy: -37.418 flat angles C4'-P-C4' energy: -35.949 flat angles P-C4'-P energy: -21.179 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: 7, replica: 4 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -364.823897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.823897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.823897 (E_RNA) where: Base-Base interactions energy: -200.769 where: short stacking energy: -87.544 Base-Backbone interact. energy: -0.559 local terms energy: -163.496371 where: bonds (distance) C4'-P energy: -34.592 bonds (distance) P-C4' energy: -42.043 flat angles C4'-P-C4' energy: -38.281 flat angles P-C4'-P energy: -30.782 tors. eta vs tors. theta energy: -17.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -378.790559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.790559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.790559 (E_RNA) where: Base-Base interactions energy: -236.997 where: short stacking energy: -112.695 Base-Backbone interact. energy: -0.776 local terms energy: -141.017254 where: bonds (distance) C4'-P energy: -36.004 bonds (distance) P-C4' energy: -33.823 flat angles C4'-P-C4' energy: -27.777 flat angles P-C4'-P energy: -21.019 tors. eta vs tors. theta energy: -22.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -225.300386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.300386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.300386 (E_RNA) where: Base-Base interactions energy: -108.384 where: short stacking energy: -64.493 Base-Backbone interact. energy: -0.564 local terms energy: -116.353015 where: bonds (distance) C4'-P energy: -29.035 bonds (distance) P-C4' energy: -38.437 flat angles C4'-P-C4' energy: -30.435 flat angles P-C4'-P energy: -22.687 tors. eta vs tors. theta energy: 4.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -175.351652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.351652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.351652 (E_RNA) where: Base-Base interactions energy: -57.943 where: short stacking energy: -53.666 Base-Backbone interact. energy: -0.099 local terms energy: -117.309425 where: bonds (distance) C4'-P energy: -37.366 bonds (distance) P-C4' energy: -38.889 flat angles C4'-P-C4' energy: -34.277 flat angles P-C4'-P energy: -9.517 tors. eta vs tors. theta energy: 2.739 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: 10 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -623.563865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.563865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.563865 (E_RNA) where: Base-Base interactions energy: -426.323 where: short stacking energy: -179.463 Base-Backbone interact. energy: 0.194 local terms energy: -197.434224 where: bonds (distance) C4'-P energy: -35.117 bonds (distance) P-C4' energy: -35.527 flat angles C4'-P-C4' energy: -38.947 flat angles P-C4'-P energy: -29.989 tors. eta vs tors. theta energy: -57.855 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: 5 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -624.192634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.192634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.192634 (E_RNA) where: Base-Base interactions energy: -410.347 where: short stacking energy: -176.716 Base-Backbone interact. energy: -0.677 local terms energy: -213.169180 where: bonds (distance) C4'-P energy: -40.278 bonds (distance) P-C4' energy: -39.087 flat angles C4'-P-C4' energy: -42.167 flat angles P-C4'-P energy: -36.519 tors. eta vs tors. theta energy: -55.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -601.562134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.562134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.562134 (E_RNA) where: Base-Base interactions energy: -416.581 where: short stacking energy: -164.313 Base-Backbone interact. energy: -0.623 local terms energy: -184.358462 where: bonds (distance) C4'-P energy: -37.574 bonds (distance) P-C4' energy: -36.524 flat angles C4'-P-C4' energy: -43.082 flat angles P-C4'-P energy: -27.922 tors. eta vs tors. theta energy: -39.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -599.863973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.863973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.863973 (E_RNA) where: Base-Base interactions energy: -416.924 where: short stacking energy: -177.586 Base-Backbone interact. energy: -1.211 local terms energy: -181.728731 where: bonds (distance) C4'-P energy: -34.441 bonds (distance) P-C4' energy: -27.443 flat angles C4'-P-C4' energy: -36.922 flat angles P-C4'-P energy: -27.891 tors. eta vs tors. theta energy: -55.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -510.888484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.888484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.888484 (E_RNA) where: Base-Base interactions energy: -351.441 where: short stacking energy: -142.483 Base-Backbone interact. energy: -0.345 local terms energy: -159.102352 where: bonds (distance) C4'-P energy: -34.818 bonds (distance) P-C4' energy: -34.724 flat angles C4'-P-C4' energy: -30.901 flat angles P-C4'-P energy: -20.631 tors. eta vs tors. theta energy: -38.029 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: 6, replica: 6 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -471.638994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.638994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.638994 (E_RNA) where: Base-Base interactions energy: -315.110 where: short stacking energy: -143.107 Base-Backbone interact. energy: -0.216 local terms energy: -156.313130 where: bonds (distance) C4'-P energy: -34.977 bonds (distance) P-C4' energy: -37.110 flat angles C4'-P-C4' energy: -34.809 flat angles P-C4'-P energy: -18.287 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: 7, replica: 8 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -402.769553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.769553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.769553 (E_RNA) where: Base-Base interactions energy: -258.256 where: short stacking energy: -109.154 Base-Backbone interact. energy: 0.584 local terms energy: -145.096840 where: bonds (distance) C4'-P energy: -27.746 bonds (distance) P-C4' energy: -37.330 flat angles C4'-P-C4' energy: -41.099 flat angles P-C4'-P energy: -15.644 tors. eta vs tors. theta energy: -23.278 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: 4 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -311.942232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.942232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.942232 (E_RNA) where: Base-Base interactions energy: -183.589 where: short stacking energy: -82.799 Base-Backbone interact. energy: 0.695 local terms energy: -129.047567 where: bonds (distance) C4'-P energy: -30.423 bonds (distance) P-C4' energy: -29.142 flat angles C4'-P-C4' energy: -36.052 flat angles P-C4'-P energy: -14.863 tors. eta vs tors. theta energy: -18.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -211.389961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.389961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.389961 (E_RNA) where: Base-Base interactions energy: -104.759 where: short stacking energy: -64.349 Base-Backbone interact. energy: 1.598 local terms energy: -108.228620 where: bonds (distance) C4'-P energy: -25.451 bonds (distance) P-C4' energy: -29.531 flat angles C4'-P-C4' energy: -33.993 flat angles P-C4'-P energy: -10.699 tors. eta vs tors. theta energy: -8.554 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: 9 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -179.777567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.777567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.777567 (E_RNA) where: Base-Base interactions energy: -69.628 where: short stacking energy: -46.470 Base-Backbone interact. energy: 1.489 local terms energy: -111.638362 where: bonds (distance) C4'-P energy: -31.032 bonds (distance) P-C4' energy: -32.428 flat angles C4'-P-C4' energy: -35.354 flat angles P-C4'-P energy: -14.846 tors. eta vs tors. theta energy: 2.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -638.092619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.092619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.092619 (E_RNA) where: Base-Base interactions energy: -436.095 where: short stacking energy: -191.854 Base-Backbone interact. energy: -0.274 local terms energy: -201.723645 where: bonds (distance) C4'-P energy: -36.589 bonds (distance) P-C4' energy: -38.778 flat angles C4'-P-C4' energy: -40.832 flat angles P-C4'-P energy: -25.161 tors. eta vs tors. theta energy: -60.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -604.222108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.222108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.222108 (E_RNA) where: Base-Base interactions energy: -409.178 where: short stacking energy: -182.875 Base-Backbone interact. energy: -0.069 local terms energy: -194.974968 where: bonds (distance) C4'-P energy: -35.305 bonds (distance) P-C4' energy: -33.911 flat angles C4'-P-C4' energy: -41.850 flat angles P-C4'-P energy: -28.341 tors. eta vs tors. theta energy: -55.569 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: 3 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -607.187626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.187626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.187626 (E_RNA) where: Base-Base interactions energy: -431.393 where: short stacking energy: -179.511 Base-Backbone interact. energy: -0.636 local terms energy: -175.159545 where: bonds (distance) C4'-P energy: -32.025 bonds (distance) P-C4' energy: -41.715 flat angles C4'-P-C4' energy: -35.667 flat angles P-C4'-P energy: -24.616 tors. eta vs tors. theta energy: -41.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -591.205652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.205652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.205652 (E_RNA) where: Base-Base interactions energy: -400.934 where: short stacking energy: -167.884 Base-Backbone interact. energy: -0.985 local terms energy: -189.286197 where: bonds (distance) C4'-P energy: -27.896 bonds (distance) P-C4' energy: -33.076 flat angles C4'-P-C4' energy: -45.864 flat angles P-C4'-P energy: -32.380 tors. eta vs tors. theta energy: -50.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -542.684242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.684242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.684242 (E_RNA) where: Base-Base interactions energy: -360.388 where: short stacking energy: -163.978 Base-Backbone interact. energy: 0.855 local terms energy: -183.150605 where: bonds (distance) C4'-P energy: -39.305 bonds (distance) P-C4' energy: -40.094 flat angles C4'-P-C4' energy: -33.636 flat angles P-C4'-P energy: -26.642 tors. eta vs tors. theta energy: -43.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -479.566022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.566022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.566022 (E_RNA) where: Base-Base interactions energy: -317.869 where: short stacking energy: -141.147 Base-Backbone interact. energy: -0.054 local terms energy: -161.642610 where: bonds (distance) C4'-P energy: -28.079 bonds (distance) P-C4' energy: -34.489 flat angles C4'-P-C4' energy: -41.156 flat angles P-C4'-P energy: -25.500 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: 7, replica: 8 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -389.885882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.885882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.885882 (E_RNA) where: Base-Base interactions energy: -243.452 where: short stacking energy: -121.981 Base-Backbone interact. energy: -0.832 local terms energy: -145.601475 where: bonds (distance) C4'-P energy: -29.302 bonds (distance) P-C4' energy: -38.108 flat angles C4'-P-C4' energy: -24.331 flat angles P-C4'-P energy: -22.670 tors. eta vs tors. theta energy: -31.191 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: 4 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -248.813150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.813150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.813150 (E_RNA) where: Base-Base interactions energy: -129.441 where: short stacking energy: -82.895 Base-Backbone interact. energy: -1.203 local terms energy: -118.169507 where: bonds (distance) C4'-P energy: -36.599 bonds (distance) P-C4' energy: -27.857 flat angles C4'-P-C4' energy: -25.111 flat angles P-C4'-P energy: -18.431 tors. eta vs tors. theta energy: -10.170 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: 419 Temperature: 1.300000 Total energy: -210.746623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.746623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.746623 (E_RNA) where: Base-Base interactions energy: -98.383 where: short stacking energy: -55.873 Base-Backbone interact. energy: 2.457 local terms energy: -114.820508 where: bonds (distance) C4'-P energy: -34.135 bonds (distance) P-C4' energy: -40.215 flat angles C4'-P-C4' energy: -25.204 flat angles P-C4'-P energy: -9.513 tors. eta vs tors. theta energy: -5.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -170.436249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.436249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.436249 (E_RNA) where: Base-Base interactions energy: -71.253 where: short stacking energy: -51.619 Base-Backbone interact. energy: 4.323 local terms energy: -103.506202 where: bonds (distance) C4'-P energy: -31.750 bonds (distance) P-C4' energy: -20.050 flat angles C4'-P-C4' energy: -31.142 flat angles P-C4'-P energy: -22.585 tors. eta vs tors. theta energy: 2.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -636.536738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.536738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.536738 (E_RNA) where: Base-Base interactions energy: -430.443 where: short stacking energy: -186.905 Base-Backbone interact. energy: -0.363 local terms energy: -205.730641 where: bonds (distance) C4'-P energy: -38.811 bonds (distance) P-C4' energy: -39.899 flat angles C4'-P-C4' energy: -41.738 flat angles P-C4'-P energy: -28.586 tors. eta vs tors. theta energy: -56.697 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: 2, replica: 5 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -618.412784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.412784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.412784 (E_RNA) where: Base-Base interactions energy: -422.063 where: short stacking energy: -187.922 Base-Backbone interact. energy: 0.222 local terms energy: -196.571397 where: bonds (distance) C4'-P energy: -37.882 bonds (distance) P-C4' energy: -35.166 flat angles C4'-P-C4' energy: -40.370 flat angles P-C4'-P energy: -27.723 tors. eta vs tors. theta energy: -55.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -608.072008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.072008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.072008 (E_RNA) where: Base-Base interactions energy: -428.984 where: short stacking energy: -180.887 Base-Backbone interact. energy: -0.909 local terms energy: -178.179151 where: bonds (distance) C4'-P energy: -31.804 bonds (distance) P-C4' energy: -35.965 flat angles C4'-P-C4' energy: -41.437 flat angles P-C4'-P energy: -19.043 tors. eta vs tors. theta energy: -49.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -568.137686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.137686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.137686 (E_RNA) where: Base-Base interactions energy: -380.375 where: short stacking energy: -168.947 Base-Backbone interact. energy: -0.439 local terms energy: -187.323298 where: bonds (distance) C4'-P energy: -39.394 bonds (distance) P-C4' energy: -35.572 flat angles C4'-P-C4' energy: -40.366 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: -48.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -571.373512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.373512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.373512 (E_RNA) where: Base-Base interactions energy: -393.866 where: short stacking energy: -161.876 Base-Backbone interact. energy: -1.960 local terms energy: -175.547520 where: bonds (distance) C4'-P energy: -26.324 bonds (distance) P-C4' energy: -42.081 flat angles C4'-P-C4' energy: -34.229 flat angles P-C4'-P energy: -23.756 tors. eta vs tors. theta energy: -49.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -478.806563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.806563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.806563 (E_RNA) where: Base-Base interactions energy: -307.435 where: short stacking energy: -137.893 Base-Backbone interact. energy: -0.665 local terms energy: -170.706580 where: bonds (distance) C4'-P energy: -36.350 bonds (distance) P-C4' energy: -36.628 flat angles C4'-P-C4' energy: -35.350 flat angles P-C4'-P energy: -23.257 tors. eta vs tors. theta energy: -39.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -372.495313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.495313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.495313 (E_RNA) where: Base-Base interactions energy: -224.701 where: short stacking energy: -95.805 Base-Backbone interact. energy: -0.479 local terms energy: -147.315421 where: bonds (distance) C4'-P energy: -29.228 bonds (distance) P-C4' energy: -41.111 flat angles C4'-P-C4' energy: -31.688 flat angles P-C4'-P energy: -24.630 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: 8, replica: 4 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -256.866492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.866492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.866492 (E_RNA) where: Base-Base interactions energy: -130.179 where: short stacking energy: -72.546 Base-Backbone interact. energy: -0.595 local terms energy: -126.092746 where: bonds (distance) C4'-P energy: -33.092 bonds (distance) P-C4' energy: -34.721 flat angles C4'-P-C4' energy: -30.733 flat angles P-C4'-P energy: -20.202 tors. eta vs tors. theta energy: -7.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -183.323437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.323437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.323437 (E_RNA) where: Base-Base interactions energy: -69.476 where: short stacking energy: -54.672 Base-Backbone interact. energy: -0.872 local terms energy: -112.975057 where: bonds (distance) C4'-P energy: -42.720 bonds (distance) P-C4' energy: -35.526 flat angles C4'-P-C4' energy: -18.030 flat angles P-C4'-P energy: -19.052 tors. eta vs tors. theta energy: 2.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -165.049997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.049997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.049997 (E_RNA) where: Base-Base interactions energy: -36.312 where: short stacking energy: -32.623 Base-Backbone interact. energy: -0.523 local terms energy: -128.215405 where: bonds (distance) C4'-P energy: -33.858 bonds (distance) P-C4' energy: -38.880 flat angles C4'-P-C4' energy: -36.037 flat angles P-C4'-P energy: -22.191 tors. eta vs tors. theta energy: 2.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -651.812408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.812408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.812408 (E_RNA) where: Base-Base interactions energy: -435.491 where: short stacking energy: -203.156 Base-Backbone interact. energy: -0.732 local terms energy: -215.589784 where: bonds (distance) C4'-P energy: -36.634 bonds (distance) P-C4' energy: -40.779 flat angles C4'-P-C4' energy: -45.194 flat angles P-C4'-P energy: -31.793 tors. eta vs tors. theta energy: -61.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -619.284228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.284228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.284228 (E_RNA) where: Base-Base interactions energy: -420.721 where: short stacking energy: -191.127 Base-Backbone interact. energy: -0.522 local terms energy: -198.040367 where: bonds (distance) C4'-P energy: -31.528 bonds (distance) P-C4' energy: -38.349 flat angles C4'-P-C4' energy: -43.488 flat angles P-C4'-P energy: -28.826 tors. eta vs tors. theta energy: -55.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -610.032897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.032897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.032897 (E_RNA) where: Base-Base interactions energy: -426.513 where: short stacking energy: -166.229 Base-Backbone interact. energy: -0.937 local terms energy: -182.582957 where: bonds (distance) C4'-P energy: -36.298 bonds (distance) P-C4' energy: -31.198 flat angles C4'-P-C4' energy: -41.766 flat angles P-C4'-P energy: -27.715 tors. eta vs tors. theta energy: -45.606 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: 7 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -573.348957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.348957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.348957 (E_RNA) where: Base-Base interactions energy: -388.177 where: short stacking energy: -176.645 Base-Backbone interact. energy: -1.692 local terms energy: -183.480553 where: bonds (distance) C4'-P energy: -31.599 bonds (distance) P-C4' energy: -39.523 flat angles C4'-P-C4' energy: -41.737 flat angles P-C4'-P energy: -24.302 tors. eta vs tors. theta energy: -46.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -559.823861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.823861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.823861 (E_RNA) where: Base-Base interactions energy: -375.209 where: short stacking energy: -162.753 Base-Backbone interact. energy: -1.852 local terms energy: -182.762858 where: bonds (distance) C4'-P energy: -36.138 bonds (distance) P-C4' energy: -25.244 flat angles C4'-P-C4' energy: -41.369 flat angles P-C4'-P energy: -24.418 tors. eta vs tors. theta energy: -55.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -467.972462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.972462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.972462 (E_RNA) where: Base-Base interactions energy: -311.687 where: short stacking energy: -138.598 Base-Backbone interact. energy: 3.077 local terms energy: -159.362165 where: bonds (distance) C4'-P energy: -34.973 bonds (distance) P-C4' energy: -37.637 flat angles C4'-P-C4' energy: -38.742 flat angles P-C4'-P energy: -21.803 tors. eta vs tors. theta energy: -26.207 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: 421 Temperature: 1.200000 Total energy: -412.983248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.983248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.983248 (E_RNA) where: Base-Base interactions energy: -259.429 where: short stacking energy: -112.487 Base-Backbone interact. energy: 2.623 local terms energy: -156.177733 where: bonds (distance) C4'-P energy: -36.312 bonds (distance) P-C4' energy: -35.727 flat angles C4'-P-C4' energy: -38.475 flat angles P-C4'-P energy: -19.716 tors. eta vs tors. theta energy: -25.948 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: 4 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -248.252130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.252130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.252130 (E_RNA) where: Base-Base interactions energy: -121.237 where: short stacking energy: -69.066 Base-Backbone interact. energy: -0.494 local terms energy: -126.521031 where: bonds (distance) C4'-P energy: -33.050 bonds (distance) P-C4' energy: -36.478 flat angles C4'-P-C4' energy: -35.112 flat angles P-C4'-P energy: -15.107 tors. eta vs tors. theta energy: -6.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -199.094797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.094797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.094797 (E_RNA) where: Base-Base interactions energy: -94.649 where: short stacking energy: -54.984 Base-Backbone interact. energy: -0.351 local terms energy: -104.095455 where: bonds (distance) C4'-P energy: -33.999 bonds (distance) P-C4' energy: -39.837 flat angles C4'-P-C4' energy: -17.054 flat angles P-C4'-P energy: -13.326 tors. eta vs tors. theta energy: 0.120 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: 9 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -162.639596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.639596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.639596 (E_RNA) where: Base-Base interactions energy: -42.571 where: short stacking energy: -37.046 Base-Backbone interact. energy: -1.493 local terms energy: -118.575645 where: bonds (distance) C4'-P energy: -35.710 bonds (distance) P-C4' energy: -30.745 flat angles C4'-P-C4' energy: -30.889 flat angles P-C4'-P energy: -23.210 tors. eta vs tors. theta energy: 1.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -632.999613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.999613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.999613 (E_RNA) where: Base-Base interactions energy: -423.071 where: short stacking energy: -186.637 Base-Backbone interact. energy: 0.987 local terms energy: -210.915328 where: bonds (distance) C4'-P energy: -36.061 bonds (distance) P-C4' energy: -38.900 flat angles C4'-P-C4' energy: -41.907 flat angles P-C4'-P energy: -34.738 tors. eta vs tors. theta energy: -59.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -625.627502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.627502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.627502 (E_RNA) where: Base-Base interactions energy: -418.440 where: short stacking energy: -184.932 Base-Backbone interact. energy: -0.004 local terms energy: -207.183918 where: bonds (distance) C4'-P energy: -33.808 bonds (distance) P-C4' energy: -41.816 flat angles C4'-P-C4' energy: -40.098 flat angles P-C4'-P energy: -33.138 tors. eta vs tors. theta energy: -58.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -617.411751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.411751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.411751 (E_RNA) where: Base-Base interactions energy: -445.341 where: short stacking energy: -174.630 Base-Backbone interact. energy: 1.586 local terms energy: -173.656494 where: bonds (distance) C4'-P energy: -31.652 bonds (distance) P-C4' energy: -30.109 flat angles C4'-P-C4' energy: -40.643 flat angles P-C4'-P energy: -25.765 tors. eta vs tors. theta energy: -45.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -550.885498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.885498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.885498 (E_RNA) where: Base-Base interactions energy: -374.488 where: short stacking energy: -158.250 Base-Backbone interact. energy: -0.336 local terms energy: -176.060949 where: bonds (distance) C4'-P energy: -27.004 bonds (distance) P-C4' energy: -39.053 flat angles C4'-P-C4' energy: -35.217 flat angles P-C4'-P energy: -31.918 tors. eta vs tors. theta energy: -42.869 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: 2 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -567.422737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.422737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.422737 (E_RNA) where: Base-Base interactions energy: -385.543 where: short stacking energy: -162.783 Base-Backbone interact. energy: 0.240 local terms energy: -182.118933 where: bonds (distance) C4'-P energy: -36.835 bonds (distance) P-C4' energy: -37.626 flat angles C4'-P-C4' energy: -35.921 flat angles P-C4'-P energy: -28.375 tors. eta vs tors. theta energy: -43.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -472.803927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.803927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.803927 (E_RNA) where: Base-Base interactions energy: -316.817 where: short stacking energy: -142.499 Base-Backbone interact. energy: 2.964 local terms energy: -158.950675 where: bonds (distance) C4'-P energy: -29.233 bonds (distance) P-C4' energy: -34.181 flat angles C4'-P-C4' energy: -37.479 flat angles P-C4'-P energy: -23.928 tors. eta vs tors. theta energy: -34.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -397.632791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.632791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.632791 (E_RNA) where: Base-Base interactions energy: -246.481 where: short stacking energy: -111.077 Base-Backbone interact. energy: -0.839 local terms energy: -150.312072 where: bonds (distance) C4'-P energy: -33.962 bonds (distance) P-C4' energy: -32.587 flat angles C4'-P-C4' energy: -30.645 flat angles P-C4'-P energy: -26.915 tors. eta vs tors. theta energy: -26.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -252.177642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.177642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.177642 (E_RNA) where: Base-Base interactions energy: -146.276 where: short stacking energy: -75.805 Base-Backbone interact. energy: -1.361 local terms energy: -104.540306 where: bonds (distance) C4'-P energy: -33.298 bonds (distance) P-C4' energy: -30.348 flat angles C4'-P-C4' energy: -21.486 flat angles P-C4'-P energy: -18.530 tors. eta vs tors. theta energy: -0.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -200.736553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.736553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.736553 (E_RNA) where: Base-Base interactions energy: -90.543 where: short stacking energy: -62.605 Base-Backbone interact. energy: -0.508 local terms energy: -109.686026 where: bonds (distance) C4'-P energy: -29.625 bonds (distance) P-C4' energy: -23.744 flat angles C4'-P-C4' energy: -29.649 flat angles P-C4'-P energy: -19.834 tors. eta vs tors. theta energy: -6.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -184.342134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.342134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.342134 (E_RNA) where: Base-Base interactions energy: -86.414 where: short stacking energy: -76.921 Base-Backbone interact. energy: -0.599 local terms energy: -97.328864 where: bonds (distance) C4'-P energy: -31.026 bonds (distance) P-C4' energy: -24.946 flat angles C4'-P-C4' energy: -24.030 flat angles P-C4'-P energy: 0.263 tors. eta vs tors. theta energy: -17.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -632.322310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.322310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.322310 (E_RNA) where: Base-Base interactions energy: -426.275 where: short stacking energy: -182.372 Base-Backbone interact. energy: -0.150 local terms energy: -205.897219 where: bonds (distance) C4'-P energy: -38.092 bonds (distance) P-C4' energy: -42.088 flat angles C4'-P-C4' energy: -44.049 flat angles P-C4'-P energy: -30.192 tors. eta vs tors. theta energy: -51.476 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: 10 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -629.752014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.752014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.752014 (E_RNA) where: Base-Base interactions energy: -421.149 where: short stacking energy: -186.490 Base-Backbone interact. energy: -1.383 local terms energy: -207.219976 where: bonds (distance) C4'-P energy: -31.881 bonds (distance) P-C4' energy: -42.300 flat angles C4'-P-C4' energy: -43.339 flat angles P-C4'-P energy: -33.220 tors. eta vs tors. theta energy: -56.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -596.858954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.858954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.858954 (E_RNA) where: Base-Base interactions energy: -414.048 where: short stacking energy: -168.844 Base-Backbone interact. energy: -0.274 local terms energy: -182.537285 where: bonds (distance) C4'-P energy: -30.622 bonds (distance) P-C4' energy: -42.203 flat angles C4'-P-C4' energy: -41.253 flat angles P-C4'-P energy: -22.401 tors. eta vs tors. theta energy: -46.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -561.255648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.255648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.255648 (E_RNA) where: Base-Base interactions energy: -373.274 where: short stacking energy: -169.461 Base-Backbone interact. energy: -0.876 local terms energy: -187.104853 where: bonds (distance) C4'-P energy: -38.605 bonds (distance) P-C4' energy: -34.520 flat angles C4'-P-C4' energy: -40.002 flat angles P-C4'-P energy: -26.907 tors. eta vs tors. theta energy: -47.071 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: 423 Temperature: 1.100000 Total energy: -537.785038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.785038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.785038 (E_RNA) where: Base-Base interactions energy: -357.277 where: short stacking energy: -147.989 Base-Backbone interact. energy: -0.345 local terms energy: -180.163551 where: bonds (distance) C4'-P energy: -30.649 bonds (distance) P-C4' energy: -36.975 flat angles C4'-P-C4' energy: -39.039 flat angles P-C4'-P energy: -22.360 tors. eta vs tors. theta energy: -51.141 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: 423 Temperature: 1.150000 Total energy: -451.041365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.041365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.041365 (E_RNA) where: Base-Base interactions energy: -305.734 where: short stacking energy: -147.115 Base-Backbone interact. energy: -0.980 local terms energy: -144.327688 where: bonds (distance) C4'-P energy: -25.665 bonds (distance) P-C4' energy: -31.684 flat angles C4'-P-C4' energy: -37.369 flat angles P-C4'-P energy: -20.368 tors. eta vs tors. theta energy: -29.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -405.040887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.040887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.040887 (E_RNA) where: Base-Base interactions energy: -271.820 where: short stacking energy: -103.625 Base-Backbone interact. energy: -0.975 local terms energy: -132.245983 where: bonds (distance) C4'-P energy: -27.848 bonds (distance) P-C4' energy: -33.425 flat angles C4'-P-C4' energy: -28.538 flat angles P-C4'-P energy: -27.344 tors. eta vs tors. theta energy: -15.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -234.022240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.022240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.022240 (E_RNA) where: Base-Base interactions energy: -115.839 where: short stacking energy: -65.613 Base-Backbone interact. energy: -0.445 local terms energy: -117.738223 where: bonds (distance) C4'-P energy: -34.147 bonds (distance) P-C4' energy: -33.778 flat angles C4'-P-C4' energy: -32.545 flat angles P-C4'-P energy: -13.946 tors. eta vs tors. theta energy: -3.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -178.066785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.066785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.066785 (E_RNA) where: Base-Base interactions energy: -61.847 where: short stacking energy: -50.312 Base-Backbone interact. energy: 0.598 local terms energy: -116.817602 where: bonds (distance) C4'-P energy: -31.617 bonds (distance) P-C4' energy: -29.732 flat angles C4'-P-C4' energy: -33.987 flat angles P-C4'-P energy: -19.580 tors. eta vs tors. theta energy: -1.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -167.800439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.800439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.800439 (E_RNA) where: Base-Base interactions energy: -45.159 where: short stacking energy: -39.259 Base-Backbone interact. energy: 0.104 local terms energy: -122.745060 where: bonds (distance) C4'-P energy: -32.685 bonds (distance) P-C4' energy: -39.550 flat angles C4'-P-C4' energy: -35.715 flat angles P-C4'-P energy: -16.809 tors. eta vs tors. theta energy: 2.014 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: 1, replica: 5 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -652.150111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.150111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.150111 (E_RNA) where: Base-Base interactions energy: -434.647 where: short stacking energy: -191.214 Base-Backbone interact. energy: -0.463 local terms energy: -217.040755 where: bonds (distance) C4'-P energy: -39.203 bonds (distance) P-C4' energy: -43.646 flat angles C4'-P-C4' energy: -41.944 flat angles P-C4'-P energy: -31.438 tors. eta vs tors. theta energy: -60.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -624.652064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.652064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.652064 (E_RNA) where: Base-Base interactions energy: -424.051 where: short stacking energy: -182.795 Base-Backbone interact. energy: -0.277 local terms energy: -200.324468 where: bonds (distance) C4'-P energy: -38.138 bonds (distance) P-C4' energy: -37.636 flat angles C4'-P-C4' energy: -45.544 flat angles P-C4'-P energy: -22.037 tors. eta vs tors. theta energy: -56.970 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: 3, replica: 3 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -599.123300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.123300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.123300 (E_RNA) where: Base-Base interactions energy: -432.618 where: short stacking energy: -180.293 Base-Backbone interact. energy: -0.598 local terms energy: -165.907451 where: bonds (distance) C4'-P energy: -27.351 bonds (distance) P-C4' energy: -39.578 flat angles C4'-P-C4' energy: -30.442 flat angles P-C4'-P energy: -25.096 tors. eta vs tors. theta energy: -43.440 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: 4, replica: 2 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -562.093059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.093059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.093059 (E_RNA) where: Base-Base interactions energy: -378.269 where: short stacking energy: -149.312 Base-Backbone interact. energy: -0.302 local terms energy: -183.521310 where: bonds (distance) C4'-P energy: -34.037 bonds (distance) P-C4' energy: -38.148 flat angles C4'-P-C4' energy: -39.531 flat angles P-C4'-P energy: -26.387 tors. eta vs tors. theta energy: -45.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -556.394617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.394617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.394617 (E_RNA) where: Base-Base interactions energy: -377.847 where: short stacking energy: -166.060 Base-Backbone interact. energy: -0.478 local terms energy: -178.069819 where: bonds (distance) C4'-P energy: -31.810 bonds (distance) P-C4' energy: -35.998 flat angles C4'-P-C4' energy: -37.953 flat angles P-C4'-P energy: -26.303 tors. eta vs tors. theta energy: -46.006 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: 6, replica: 6 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -473.512678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.512678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.512678 (E_RNA) where: Base-Base interactions energy: -322.669 where: short stacking energy: -130.133 Base-Backbone interact. energy: -0.761 local terms energy: -150.082967 where: bonds (distance) C4'-P energy: -38.627 bonds (distance) P-C4' energy: -35.617 flat angles C4'-P-C4' energy: -36.839 flat angles P-C4'-P energy: -12.756 tors. eta vs tors. theta energy: -26.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -414.959470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.959470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.959470 (E_RNA) where: Base-Base interactions energy: -276.201 where: short stacking energy: -128.145 Base-Backbone interact. energy: -1.779 local terms energy: -136.979326 where: bonds (distance) C4'-P energy: -27.914 bonds (distance) P-C4' energy: -34.400 flat angles C4'-P-C4' energy: -34.110 flat angles P-C4'-P energy: -20.648 tors. eta vs tors. theta energy: -19.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -258.169372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.169372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.169372 (E_RNA) where: Base-Base interactions energy: -122.627 where: short stacking energy: -67.333 Base-Backbone interact. energy: -0.242 local terms energy: -135.299612 where: bonds (distance) C4'-P energy: -33.186 bonds (distance) P-C4' energy: -34.442 flat angles C4'-P-C4' energy: -38.970 flat angles P-C4'-P energy: -24.178 tors. eta vs tors. theta energy: -4.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -177.731811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.731811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.731811 (E_RNA) where: Base-Base interactions energy: -71.192 where: short stacking energy: -71.321 Base-Backbone interact. energy: 0.350 local terms energy: -106.890716 where: bonds (distance) C4'-P energy: -28.853 bonds (distance) P-C4' energy: -30.946 flat angles C4'-P-C4' energy: -34.149 flat angles P-C4'-P energy: -9.933 tors. eta vs tors. theta energy: -3.009 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: 9 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -179.209263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.209263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.209263 (E_RNA) where: Base-Base interactions energy: -76.252 where: short stacking energy: -47.108 Base-Backbone interact. energy: 1.328 local terms energy: -104.285191 where: bonds (distance) C4'-P energy: -36.412 bonds (distance) P-C4' energy: -33.116 flat angles C4'-P-C4' energy: -25.388 flat angles P-C4'-P energy: -4.024 tors. eta vs tors. theta energy: -5.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -646.609234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.609234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.609234 (E_RNA) where: Base-Base interactions energy: -445.301 where: short stacking energy: -206.022 Base-Backbone interact. energy: -0.118 local terms energy: -201.189444 where: bonds (distance) C4'-P energy: -36.982 bonds (distance) P-C4' energy: -37.718 flat angles C4'-P-C4' energy: -41.651 flat angles P-C4'-P energy: -26.673 tors. eta vs tors. theta energy: -58.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -611.597333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.597333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.597333 (E_RNA) where: Base-Base interactions energy: -411.576 where: short stacking energy: -186.093 Base-Backbone interact. energy: -0.390 local terms energy: -199.630707 where: bonds (distance) C4'-P energy: -28.244 bonds (distance) P-C4' energy: -42.558 flat angles C4'-P-C4' energy: -44.320 flat angles P-C4'-P energy: -29.657 tors. eta vs tors. theta energy: -54.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -593.251089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.251089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.251089 (E_RNA) where: Base-Base interactions energy: -417.960 where: short stacking energy: -167.910 Base-Backbone interact. energy: -1.045 local terms energy: -174.246120 where: bonds (distance) C4'-P energy: -36.047 bonds (distance) P-C4' energy: -35.153 flat angles C4'-P-C4' energy: -35.894 flat angles P-C4'-P energy: -24.959 tors. eta vs tors. theta energy: -42.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -576.881172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.881172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.881172 (E_RNA) where: Base-Base interactions energy: -399.179 where: short stacking energy: -156.451 Base-Backbone interact. energy: 0.311 local terms energy: -178.012910 where: bonds (distance) C4'-P energy: -35.447 bonds (distance) P-C4' energy: -37.719 flat angles C4'-P-C4' energy: -35.544 flat angles P-C4'-P energy: -22.381 tors. eta vs tors. theta energy: -46.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -568.381060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.381060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.381060 (E_RNA) where: Base-Base interactions energy: -388.335 where: short stacking energy: -144.360 Base-Backbone interact. energy: -0.512 local terms energy: -179.533879 where: bonds (distance) C4'-P energy: -35.298 bonds (distance) P-C4' energy: -40.949 flat angles C4'-P-C4' energy: -36.442 flat angles P-C4'-P energy: -25.462 tors. eta vs tors. theta energy: -41.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -466.235939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.235939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.235939 (E_RNA) where: Base-Base interactions energy: -317.461 where: short stacking energy: -142.570 Base-Backbone interact. energy: -0.932 local terms energy: -147.842881 where: bonds (distance) C4'-P energy: -26.451 bonds (distance) P-C4' energy: -24.500 flat angles C4'-P-C4' energy: -36.924 flat angles P-C4'-P energy: -23.638 tors. eta vs tors. theta energy: -36.331 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: 8 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -428.795501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.795501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.795501 (E_RNA) where: Base-Base interactions energy: -286.433 where: short stacking energy: -129.311 Base-Backbone interact. energy: -1.709 local terms energy: -140.653559 where: bonds (distance) C4'-P energy: -24.609 bonds (distance) P-C4' energy: -27.218 flat angles C4'-P-C4' energy: -27.242 flat angles P-C4'-P energy: -28.198 tors. eta vs tors. theta energy: -33.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -273.665513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.665513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.665513 (E_RNA) where: Base-Base interactions energy: -151.498 where: short stacking energy: -101.700 Base-Backbone interact. energy: -1.286 local terms energy: -120.882234 where: bonds (distance) C4'-P energy: -24.636 bonds (distance) P-C4' energy: -34.904 flat angles C4'-P-C4' energy: -32.260 flat angles P-C4'-P energy: -16.270 tors. eta vs tors. theta energy: -12.812 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: 1 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -185.672780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.672780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.672780 (E_RNA) where: Base-Base interactions energy: -87.218 where: short stacking energy: -63.987 Base-Backbone interact. energy: 3.300 local terms energy: -101.754917 where: bonds (distance) C4'-P energy: -28.226 bonds (distance) P-C4' energy: -29.615 flat angles C4'-P-C4' energy: -31.879 flat angles P-C4'-P energy: -17.590 tors. eta vs tors. theta energy: 5.554 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: 9 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -166.819634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.819634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.819634 (E_RNA) where: Base-Base interactions energy: -55.509 where: short stacking energy: -51.046 Base-Backbone interact. energy: 0.456 local terms energy: -111.767016 where: bonds (distance) C4'-P energy: -40.435 bonds (distance) P-C4' energy: -42.550 flat angles C4'-P-C4' energy: -23.431 flat angles P-C4'-P energy: -5.806 tors. eta vs tors. theta energy: 0.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -614.224778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.224778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.224778 (E_RNA) where: Base-Base interactions energy: -411.270 where: short stacking energy: -179.867 Base-Backbone interact. energy: -0.750 local terms energy: -202.204347 where: bonds (distance) C4'-P energy: -37.510 bonds (distance) P-C4' energy: -34.594 flat angles C4'-P-C4' energy: -42.076 flat angles P-C4'-P energy: -28.316 tors. eta vs tors. theta energy: -59.709 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: 5 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -616.737418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.737418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.737418 (E_RNA) where: Base-Base interactions energy: -423.858 where: short stacking energy: -179.336 Base-Backbone interact. energy: -0.337 local terms energy: -192.542391 where: bonds (distance) C4'-P energy: -28.403 bonds (distance) P-C4' energy: -39.300 flat angles C4'-P-C4' energy: -41.797 flat angles P-C4'-P energy: -28.177 tors. eta vs tors. theta energy: -54.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -592.624486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.624486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.624486 (E_RNA) where: Base-Base interactions energy: -391.333 where: short stacking energy: -167.214 Base-Backbone interact. energy: -1.242 local terms energy: -200.048909 where: bonds (distance) C4'-P energy: -33.778 bonds (distance) P-C4' energy: -45.086 flat angles C4'-P-C4' energy: -38.908 flat angles P-C4'-P energy: -26.929 tors. eta vs tors. theta energy: -55.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -582.037316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.037316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.037316 (E_RNA) where: Base-Base interactions energy: -398.222 where: short stacking energy: -169.107 Base-Backbone interact. energy: -0.752 local terms energy: -183.063230 where: bonds (distance) C4'-P energy: -32.380 bonds (distance) P-C4' energy: -42.735 flat angles C4'-P-C4' energy: -39.412 flat angles P-C4'-P energy: -27.000 tors. eta vs tors. theta energy: -41.535 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: 7 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -570.042932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.042932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.042932 (E_RNA) where: Base-Base interactions energy: -380.790 where: short stacking energy: -156.371 Base-Backbone interact. energy: 0.553 local terms energy: -189.806017 where: bonds (distance) C4'-P energy: -40.026 bonds (distance) P-C4' energy: -30.743 flat angles C4'-P-C4' energy: -41.270 flat angles P-C4'-P energy: -27.633 tors. eta vs tors. theta energy: -50.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -457.844866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.844866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.844866 (E_RNA) where: Base-Base interactions energy: -294.172 where: short stacking energy: -133.734 Base-Backbone interact. energy: -0.256 local terms energy: -163.415964 where: bonds (distance) C4'-P energy: -29.276 bonds (distance) P-C4' energy: -28.950 flat angles C4'-P-C4' energy: -41.410 flat angles P-C4'-P energy: -32.199 tors. eta vs tors. theta energy: -31.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -439.943625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.943625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.943625 (E_RNA) where: Base-Base interactions energy: -292.679 where: short stacking energy: -112.034 Base-Backbone interact. energy: -1.794 local terms energy: -145.470733 where: bonds (distance) C4'-P energy: -33.114 bonds (distance) P-C4' energy: -29.345 flat angles C4'-P-C4' energy: -37.441 flat angles P-C4'-P energy: -20.722 tors. eta vs tors. theta energy: -24.848 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: 4 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -256.283645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.283645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.283645 (E_RNA) where: Base-Base interactions energy: -128.578 where: short stacking energy: -81.553 Base-Backbone interact. energy: 0.238 local terms energy: -127.944294 where: bonds (distance) C4'-P energy: -25.405 bonds (distance) P-C4' energy: -33.399 flat angles C4'-P-C4' energy: -33.134 flat angles P-C4'-P energy: -23.970 tors. eta vs tors. theta energy: -12.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -176.407741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.407741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.407741 (E_RNA) where: Base-Base interactions energy: -69.965 where: short stacking energy: -48.084 Base-Backbone interact. energy: 0.760 local terms energy: -107.202730 where: bonds (distance) C4'-P energy: -25.896 bonds (distance) P-C4' energy: -31.934 flat angles C4'-P-C4' energy: -29.980 flat angles P-C4'-P energy: -20.873 tors. eta vs tors. theta energy: 1.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -200.461282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.461282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.461282 (E_RNA) where: Base-Base interactions energy: -93.932 where: short stacking energy: -57.011 Base-Backbone interact. energy: -0.778 local terms energy: -105.751055 where: bonds (distance) C4'-P energy: -28.260 bonds (distance) P-C4' energy: -38.359 flat angles C4'-P-C4' energy: -32.833 flat angles P-C4'-P energy: -9.333 tors. eta vs tors. theta energy: 3.033 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: 10 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -618.075264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.075264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.075264 (E_RNA) where: Base-Base interactions energy: -419.676 where: short stacking energy: -194.798 Base-Backbone interact. energy: -0.219 local terms energy: -198.180756 where: bonds (distance) C4'-P energy: -38.238 bonds (distance) P-C4' energy: -37.050 flat angles C4'-P-C4' energy: -41.966 flat angles P-C4'-P energy: -26.363 tors. eta vs tors. theta energy: -54.564 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: 5 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -624.643210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.643210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.643210 (E_RNA) where: Base-Base interactions energy: -421.743 where: short stacking energy: -182.518 Base-Backbone interact. energy: 0.093 local terms energy: -202.992441 where: bonds (distance) C4'-P energy: -36.021 bonds (distance) P-C4' energy: -41.229 flat angles C4'-P-C4' energy: -40.863 flat angles P-C4'-P energy: -30.007 tors. eta vs tors. theta energy: -54.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -601.932937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.932937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.932937 (E_RNA) where: Base-Base interactions energy: -417.500 where: short stacking energy: -168.163 Base-Backbone interact. energy: -0.953 local terms energy: -183.479407 where: bonds (distance) C4'-P energy: -34.429 bonds (distance) P-C4' energy: -37.203 flat angles C4'-P-C4' energy: -33.717 flat angles P-C4'-P energy: -27.282 tors. eta vs tors. theta energy: -50.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -565.892502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.892502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.892502 (E_RNA) where: Base-Base interactions energy: -386.154 where: short stacking energy: -149.343 Base-Backbone interact. energy: -0.349 local terms energy: -179.389947 where: bonds (distance) C4'-P energy: -38.086 bonds (distance) P-C4' energy: -41.885 flat angles C4'-P-C4' energy: -39.281 flat angles P-C4'-P energy: -19.099 tors. eta vs tors. theta energy: -41.040 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: 5, replica: 7 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -579.448056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.448056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.448056 (E_RNA) where: Base-Base interactions energy: -392.435 where: short stacking energy: -158.642 Base-Backbone interact. energy: 1.235 local terms energy: -188.248144 where: bonds (distance) C4'-P energy: -30.584 bonds (distance) P-C4' energy: -36.949 flat angles C4'-P-C4' energy: -32.168 flat angles P-C4'-P energy: -32.333 tors. eta vs tors. theta energy: -56.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -465.687777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.687777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.687777 (E_RNA) where: Base-Base interactions energy: -317.106 where: short stacking energy: -143.736 Base-Backbone interact. energy: -0.248 local terms energy: -148.334688 where: bonds (distance) C4'-P energy: -28.470 bonds (distance) P-C4' energy: -37.590 flat angles C4'-P-C4' energy: -33.714 flat angles P-C4'-P energy: -15.014 tors. eta vs tors. theta energy: -33.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -418.366009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.366009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.366009 (E_RNA) where: Base-Base interactions energy: -268.769 where: short stacking energy: -118.198 Base-Backbone interact. energy: -0.547 local terms energy: -149.049473 where: bonds (distance) C4'-P energy: -34.036 bonds (distance) P-C4' energy: -38.226 flat angles C4'-P-C4' energy: -36.125 flat angles P-C4'-P energy: -21.036 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: 8, replica: 9 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -196.420634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.420634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.420634 (E_RNA) where: Base-Base interactions energy: -73.892 where: short stacking energy: -69.644 Base-Backbone interact. energy: 0.669 local terms energy: -123.196896 where: bonds (distance) C4'-P energy: -32.659 bonds (distance) P-C4' energy: -41.106 flat angles C4'-P-C4' energy: -24.950 flat angles P-C4'-P energy: -21.042 tors. eta vs tors. theta energy: -3.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -257.730240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.730240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.730240 (E_RNA) where: Base-Base interactions energy: -136.352 where: short stacking energy: -84.952 Base-Backbone interact. energy: -1.044 local terms energy: -120.334220 where: bonds (distance) C4'-P energy: -25.723 bonds (distance) P-C4' energy: -32.309 flat angles C4'-P-C4' energy: -33.285 flat angles P-C4'-P energy: -19.288 tors. eta vs tors. theta energy: -9.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -171.427760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.427760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.427760 (E_RNA) where: Base-Base interactions energy: -81.002 where: short stacking energy: -54.358 Base-Backbone interact. energy: 1.653 local terms energy: -92.078568 where: bonds (distance) C4'-P energy: -33.910 bonds (distance) P-C4' energy: -29.391 flat angles C4'-P-C4' energy: -18.952 flat angles P-C4'-P energy: -18.274 tors. eta vs tors. theta energy: 8.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -637.424216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.424216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.424216 (E_RNA) where: Base-Base interactions energy: -432.081 where: short stacking energy: -194.528 Base-Backbone interact. energy: -0.359 local terms energy: -204.984087 where: bonds (distance) C4'-P energy: -37.526 bonds (distance) P-C4' energy: -35.112 flat angles C4'-P-C4' energy: -41.844 flat angles P-C4'-P energy: -29.433 tors. eta vs tors. theta energy: -61.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -607.974021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.974021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.974021 (E_RNA) where: Base-Base interactions energy: -400.791 where: short stacking energy: -170.518 Base-Backbone interact. energy: -0.457 local terms energy: -206.725958 where: bonds (distance) C4'-P energy: -40.320 bonds (distance) P-C4' energy: -42.984 flat angles C4'-P-C4' energy: -47.465 flat angles P-C4'-P energy: -24.392 tors. eta vs tors. theta energy: -51.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -605.649979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.649979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.649979 (E_RNA) where: Base-Base interactions energy: -410.396 where: short stacking energy: -151.827 Base-Backbone interact. energy: -1.627 local terms energy: -193.627531 where: bonds (distance) C4'-P energy: -42.139 bonds (distance) P-C4' energy: -33.470 flat angles C4'-P-C4' energy: -41.631 flat angles P-C4'-P energy: -29.986 tors. eta vs tors. theta energy: -46.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -575.435959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.435959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.435959 (E_RNA) where: Base-Base interactions energy: -389.245 where: short stacking energy: -175.506 Base-Backbone interact. energy: -0.514 local terms energy: -185.676750 where: bonds (distance) C4'-P energy: -33.374 bonds (distance) P-C4' energy: -34.899 flat angles C4'-P-C4' energy: -38.284 flat angles P-C4'-P energy: -25.313 tors. eta vs tors. theta energy: -53.808 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: 7 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -585.158892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.158892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.158892 (E_RNA) where: Base-Base interactions energy: -394.585 where: short stacking energy: -177.389 Base-Backbone interact. energy: -0.690 local terms energy: -189.883683 where: bonds (distance) C4'-P energy: -35.847 bonds (distance) P-C4' energy: -32.157 flat angles C4'-P-C4' energy: -39.998 flat angles P-C4'-P energy: -23.898 tors. eta vs tors. theta energy: -57.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -470.783305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.783305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.783305 (E_RNA) where: Base-Base interactions energy: -310.106 where: short stacking energy: -139.787 Base-Backbone interact. energy: -0.698 local terms energy: -159.979234 where: bonds (distance) C4'-P energy: -35.352 bonds (distance) P-C4' energy: -35.738 flat angles C4'-P-C4' energy: -35.811 flat angles P-C4'-P energy: -18.860 tors. eta vs tors. theta energy: -34.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -433.876368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.876368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.876368 (E_RNA) where: Base-Base interactions energy: -299.206 where: short stacking energy: -138.127 Base-Backbone interact. energy: 0.492 local terms energy: -135.161674 where: bonds (distance) C4'-P energy: -38.333 bonds (distance) P-C4' energy: -22.011 flat angles C4'-P-C4' energy: -33.293 flat angles P-C4'-P energy: -21.330 tors. eta vs tors. theta energy: -20.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -221.588033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.588033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.588033 (E_RNA) where: Base-Base interactions energy: -122.418 where: short stacking energy: -66.688 Base-Backbone interact. energy: -1.656 local terms energy: -97.514466 where: bonds (distance) C4'-P energy: -28.149 bonds (distance) P-C4' energy: -32.704 flat angles C4'-P-C4' energy: -20.915 flat angles P-C4'-P energy: -13.486 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: 9, replica: 1 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -192.048097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.048097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.048097 (E_RNA) where: Base-Base interactions energy: -69.686 where: short stacking energy: -69.686 Base-Backbone interact. energy: 1.178 local terms energy: -123.539898 where: bonds (distance) C4'-P energy: -32.127 bonds (distance) P-C4' energy: -32.258 flat angles C4'-P-C4' energy: -35.804 flat angles P-C4'-P energy: -18.349 tors. eta vs tors. theta energy: -5.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -189.575220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.575220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.575220 (E_RNA) where: Base-Base interactions energy: -65.401 where: short stacking energy: -47.923 Base-Backbone interact. energy: -0.211 local terms energy: -123.963003 where: bonds (distance) C4'-P energy: -35.622 bonds (distance) P-C4' energy: -34.121 flat angles C4'-P-C4' energy: -26.817 flat angles P-C4'-P energy: -26.085 tors. eta vs tors. theta energy: -1.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -623.371763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.371763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.371763 (E_RNA) where: Base-Base interactions energy: -429.136 where: short stacking energy: -181.158 Base-Backbone interact. energy: -0.408 local terms energy: -193.828488 where: bonds (distance) C4'-P energy: -33.873 bonds (distance) P-C4' energy: -34.511 flat angles C4'-P-C4' energy: -39.979 flat angles P-C4'-P energy: -27.089 tors. eta vs tors. theta energy: -58.376 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: 3 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -606.189677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.189677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.189677 (E_RNA) where: Base-Base interactions energy: -419.962 where: short stacking energy: -174.281 Base-Backbone interact. energy: -0.656 local terms energy: -185.570973 where: bonds (distance) C4'-P energy: -38.485 bonds (distance) P-C4' energy: -29.794 flat angles C4'-P-C4' energy: -39.263 flat angles P-C4'-P energy: -34.059 tors. eta vs tors. theta energy: -43.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -609.300830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.300830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.300830 (E_RNA) where: Base-Base interactions energy: -421.729 where: short stacking energy: -176.298 Base-Backbone interact. energy: 0.667 local terms energy: -188.239195 where: bonds (distance) C4'-P energy: -30.049 bonds (distance) P-C4' energy: -36.318 flat angles C4'-P-C4' energy: -40.658 flat angles P-C4'-P energy: -25.861 tors. eta vs tors. theta energy: -55.353 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: 2 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -600.050192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.050192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.050192 (E_RNA) where: Base-Base interactions energy: -400.337 where: short stacking energy: -173.250 Base-Backbone interact. energy: -0.881 local terms energy: -198.832674 where: bonds (distance) C4'-P energy: -38.885 bonds (distance) P-C4' energy: -36.267 flat angles C4'-P-C4' energy: -39.777 flat angles P-C4'-P energy: -32.200 tors. eta vs tors. theta energy: -51.704 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: 7 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -559.200820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.200820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.200820 (E_RNA) where: Base-Base interactions energy: -385.729 where: short stacking energy: -159.459 Base-Backbone interact. energy: -1.028 local terms energy: -172.443949 where: bonds (distance) C4'-P energy: -30.310 bonds (distance) P-C4' energy: -33.327 flat angles C4'-P-C4' energy: -38.072 flat angles P-C4'-P energy: -23.333 tors. eta vs tors. theta energy: -47.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -475.280910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.280910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.280910 (E_RNA) where: Base-Base interactions energy: -314.325 where: short stacking energy: -139.128 Base-Backbone interact. energy: 0.109 local terms energy: -161.064674 where: bonds (distance) C4'-P energy: -26.302 bonds (distance) P-C4' energy: -35.346 flat angles C4'-P-C4' energy: -38.300 flat angles P-C4'-P energy: -23.258 tors. eta vs tors. theta energy: -37.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -422.346266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.346266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.346266 (E_RNA) where: Base-Base interactions energy: -269.306 where: short stacking energy: -130.576 Base-Backbone interact. energy: -1.039 local terms energy: -152.001298 where: bonds (distance) C4'-P energy: -26.062 bonds (distance) P-C4' energy: -33.174 flat angles C4'-P-C4' energy: -41.606 flat angles P-C4'-P energy: -22.411 tors. eta vs tors. theta energy: -28.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -194.605084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.605084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.605084 (E_RNA) where: Base-Base interactions energy: -68.939 where: short stacking energy: -66.453 Base-Backbone interact. energy: -0.754 local terms energy: -124.912243 where: bonds (distance) C4'-P energy: -38.471 bonds (distance) P-C4' energy: -34.968 flat angles C4'-P-C4' energy: -33.135 flat angles P-C4'-P energy: -10.999 tors. eta vs tors. theta energy: -7.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -234.079771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.079771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.079771 (E_RNA) where: Base-Base interactions energy: -123.642 where: short stacking energy: -73.042 Base-Backbone interact. energy: 2.097 local terms energy: -112.534544 where: bonds (distance) C4'-P energy: -32.558 bonds (distance) P-C4' energy: -33.378 flat angles C4'-P-C4' energy: -27.990 flat angles P-C4'-P energy: -20.643 tors. eta vs tors. theta energy: 2.034 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: 10, replica: 4 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -191.729518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.729518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.729518 (E_RNA) where: Base-Base interactions energy: -80.950 where: short stacking energy: -54.708 Base-Backbone interact. energy: -2.643 local terms energy: -108.137145 where: bonds (distance) C4'-P energy: -29.812 bonds (distance) P-C4' energy: -35.008 flat angles C4'-P-C4' energy: -21.916 flat angles P-C4'-P energy: -25.791 tors. eta vs tors. theta energy: 4.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -637.130282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.130282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.130282 (E_RNA) where: Base-Base interactions energy: -445.246 where: short stacking energy: -184.927 Base-Backbone interact. energy: -3.950 local terms energy: -187.934581 where: bonds (distance) C4'-P energy: -36.254 bonds (distance) P-C4' energy: -37.718 flat angles C4'-P-C4' energy: -42.729 flat angles P-C4'-P energy: -22.885 tors. eta vs tors. theta energy: -48.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -624.426204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.426204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.426204 (E_RNA) where: Base-Base interactions energy: -421.760 where: short stacking energy: -168.681 Base-Backbone interact. energy: 1.850 local terms energy: -204.515744 where: bonds (distance) C4'-P energy: -39.103 bonds (distance) P-C4' energy: -36.377 flat angles C4'-P-C4' energy: -40.896 flat angles P-C4'-P energy: -29.756 tors. eta vs tors. theta energy: -58.384 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: 5 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -610.563761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.563761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.563761 (E_RNA) where: Base-Base interactions energy: -411.231 where: short stacking energy: -169.232 Base-Backbone interact. energy: -0.278 local terms energy: -199.054713 where: bonds (distance) C4'-P energy: -36.227 bonds (distance) P-C4' energy: -41.712 flat angles C4'-P-C4' energy: -45.825 flat angles P-C4'-P energy: -30.808 tors. eta vs tors. theta energy: -44.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -572.001969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.001969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.001969 (E_RNA) where: Base-Base interactions energy: -384.923 where: short stacking energy: -154.629 Base-Backbone interact. energy: -1.322 local terms energy: -185.756536 where: bonds (distance) C4'-P energy: -34.717 bonds (distance) P-C4' energy: -36.588 flat angles C4'-P-C4' energy: -38.029 flat angles P-C4'-P energy: -25.755 tors. eta vs tors. theta energy: -50.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -549.919307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.919307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.919307 (E_RNA) where: Base-Base interactions energy: -377.625 where: short stacking energy: -160.286 Base-Backbone interact. energy: -0.688 local terms energy: -171.605912 where: bonds (distance) C4'-P energy: -32.602 bonds (distance) P-C4' energy: -36.244 flat angles C4'-P-C4' energy: -30.966 flat angles P-C4'-P energy: -22.869 tors. eta vs tors. theta energy: -48.925 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: 6 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -476.349983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.349983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.349983 (E_RNA) where: Base-Base interactions energy: -300.116 where: short stacking energy: -137.584 Base-Backbone interact. energy: -0.056 local terms energy: -176.178007 where: bonds (distance) C4'-P energy: -38.074 bonds (distance) P-C4' energy: -38.800 flat angles C4'-P-C4' energy: -40.946 flat angles P-C4'-P energy: -25.799 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: 7, replica: 8 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -408.133351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.133351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.133351 (E_RNA) where: Base-Base interactions energy: -264.740 where: short stacking energy: -119.666 Base-Backbone interact. energy: -1.500 local terms energy: -141.893326 where: bonds (distance) C4'-P energy: -27.081 bonds (distance) P-C4' energy: -39.439 flat angles C4'-P-C4' energy: -32.289 flat angles P-C4'-P energy: -24.995 tors. eta vs tors. theta energy: -18.089 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: 1 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -193.748253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.748253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.748253 (E_RNA) where: Base-Base interactions energy: -73.365 where: short stacking energy: -65.281 Base-Backbone interact. energy: 0.013 local terms energy: -120.396580 where: bonds (distance) C4'-P energy: -37.701 bonds (distance) P-C4' energy: -38.369 flat angles C4'-P-C4' energy: -17.735 flat angles P-C4'-P energy: -24.837 tors. eta vs tors. theta energy: -1.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -176.286783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.286783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.286783 (E_RNA) where: Base-Base interactions energy: -58.267 where: short stacking energy: -52.273 Base-Backbone interact. energy: 2.035 local terms energy: -120.054693 where: bonds (distance) C4'-P energy: -32.963 bonds (distance) P-C4' energy: -40.213 flat angles C4'-P-C4' energy: -24.950 flat angles P-C4'-P energy: -19.194 tors. eta vs tors. theta energy: -2.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -172.151792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.151792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.151792 (E_RNA) where: Base-Base interactions energy: -53.583 where: short stacking energy: -50.869 Base-Backbone interact. energy: 0.563 local terms energy: -119.130930 where: bonds (distance) C4'-P energy: -33.539 bonds (distance) P-C4' energy: -34.934 flat angles C4'-P-C4' energy: -34.383 flat angles P-C4'-P energy: -17.102 tors. eta vs tors. theta energy: 0.827 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: 1, replica: 3 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -637.252944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.252944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.252944 (E_RNA) where: Base-Base interactions energy: -448.197 where: short stacking energy: -184.450 Base-Backbone interact. energy: -1.829 local terms energy: -187.226407 where: bonds (distance) C4'-P energy: -33.862 bonds (distance) P-C4' energy: -33.864 flat angles C4'-P-C4' energy: -39.638 flat angles P-C4'-P energy: -27.754 tors. eta vs tors. theta energy: -52.108 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: 5 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -626.180157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.180157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.180157 (E_RNA) where: Base-Base interactions energy: -428.093 where: short stacking energy: -178.595 Base-Backbone interact. energy: -0.710 local terms energy: -197.377807 where: bonds (distance) C4'-P energy: -34.594 bonds (distance) P-C4' energy: -44.346 flat angles C4'-P-C4' energy: -44.023 flat angles P-C4'-P energy: -25.334 tors. eta vs tors. theta energy: -49.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -609.478068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.478068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.478068 (E_RNA) where: Base-Base interactions energy: -403.440 where: short stacking energy: -189.390 Base-Backbone interact. energy: 1.032 local terms energy: -207.070859 where: bonds (distance) C4'-P energy: -38.726 bonds (distance) P-C4' energy: -38.567 flat angles C4'-P-C4' energy: -42.911 flat angles P-C4'-P energy: -28.494 tors. eta vs tors. theta energy: -58.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -565.126372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.126372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.126372 (E_RNA) where: Base-Base interactions energy: -376.377 where: short stacking energy: -159.964 Base-Backbone interact. energy: -0.949 local terms energy: -187.800549 where: bonds (distance) C4'-P energy: -34.149 bonds (distance) P-C4' energy: -34.960 flat angles C4'-P-C4' energy: -46.980 flat angles P-C4'-P energy: -23.415 tors. eta vs tors. theta energy: -48.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -526.373471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.373471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.373471 (E_RNA) where: Base-Base interactions energy: -339.319 where: short stacking energy: -141.792 Base-Backbone interact. energy: -0.554 local terms energy: -186.501174 where: bonds (distance) C4'-P energy: -32.037 bonds (distance) P-C4' energy: -42.214 flat angles C4'-P-C4' energy: -40.398 flat angles P-C4'-P energy: -21.911 tors. eta vs tors. theta energy: -49.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -470.920789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.920789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.920789 (E_RNA) where: Base-Base interactions energy: -308.395 where: short stacking energy: -130.133 Base-Backbone interact. energy: -0.148 local terms energy: -162.378462 where: bonds (distance) C4'-P energy: -35.103 bonds (distance) P-C4' energy: -30.407 flat angles C4'-P-C4' energy: -38.641 flat angles P-C4'-P energy: -25.027 tors. eta vs tors. theta energy: -33.200 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: 7, replica: 8 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -394.343620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.343620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.343620 (E_RNA) where: Base-Base interactions energy: -255.828 where: short stacking energy: -106.930 Base-Backbone interact. energy: -0.428 local terms energy: -138.087874 where: bonds (distance) C4'-P energy: -27.602 bonds (distance) P-C4' energy: -30.120 flat angles C4'-P-C4' energy: -37.356 flat angles P-C4'-P energy: -15.782 tors. eta vs tors. theta energy: -27.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -197.444626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.444626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.444626 (E_RNA) where: Base-Base interactions energy: -86.564 where: short stacking energy: -70.803 Base-Backbone interact. energy: -0.666 local terms energy: -110.214951 where: bonds (distance) C4'-P energy: -35.018 bonds (distance) P-C4' energy: -32.705 flat angles C4'-P-C4' energy: -23.172 flat angles P-C4'-P energy: -6.869 tors. eta vs tors. theta energy: -12.451 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: 4 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -170.434806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.434806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.434806 (E_RNA) where: Base-Base interactions energy: -58.757 where: short stacking energy: -55.235 Base-Backbone interact. energy: -0.161 local terms energy: -111.517369 where: bonds (distance) C4'-P energy: -27.552 bonds (distance) P-C4' energy: -36.155 flat angles C4'-P-C4' energy: -32.839 flat angles P-C4'-P energy: -18.445 tors. eta vs tors. theta energy: 3.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -172.531531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.531531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.531531 (E_RNA) where: Base-Base interactions energy: -53.115 where: short stacking energy: -49.942 Base-Backbone interact. energy: -1.306 local terms energy: -118.110195 where: bonds (distance) C4'-P energy: -30.983 bonds (distance) P-C4' energy: -29.793 flat angles C4'-P-C4' energy: -31.701 flat angles P-C4'-P energy: -25.662 tors. eta vs tors. theta energy: 0.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -646.612467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.612467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.612467 (E_RNA) where: Base-Base interactions energy: -458.513 where: short stacking energy: -182.697 Base-Backbone interact. energy: -0.231 local terms energy: -187.868573 where: bonds (distance) C4'-P energy: -38.060 bonds (distance) P-C4' energy: -37.758 flat angles C4'-P-C4' energy: -31.370 flat angles P-C4'-P energy: -24.037 tors. eta vs tors. theta energy: -56.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -628.829168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.829168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.829168 (E_RNA) where: Base-Base interactions energy: -426.600 where: short stacking energy: -188.488 Base-Backbone interact. energy: 1.030 local terms energy: -203.259110 where: bonds (distance) C4'-P energy: -37.994 bonds (distance) P-C4' energy: -42.191 flat angles C4'-P-C4' energy: -34.969 flat angles P-C4'-P energy: -33.740 tors. eta vs tors. theta energy: -54.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -609.040756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.040756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.040756 (E_RNA) where: Base-Base interactions energy: -409.580 where: short stacking energy: -186.418 Base-Backbone interact. energy: -2.851 local terms energy: -196.609922 where: bonds (distance) C4'-P energy: -37.382 bonds (distance) P-C4' energy: -31.589 flat angles C4'-P-C4' energy: -41.231 flat angles P-C4'-P energy: -26.997 tors. eta vs tors. theta energy: -59.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -563.033538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.033538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.033538 (E_RNA) where: Base-Base interactions energy: -384.095 where: short stacking energy: -161.345 Base-Backbone interact. energy: -1.110 local terms energy: -177.828385 where: bonds (distance) C4'-P energy: -33.431 bonds (distance) P-C4' energy: -39.128 flat angles C4'-P-C4' energy: -40.884 flat angles P-C4'-P energy: -15.421 tors. eta vs tors. theta energy: -48.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -543.910150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.910150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.910150 (E_RNA) where: Base-Base interactions energy: -374.208 where: short stacking energy: -165.810 Base-Backbone interact. energy: -0.490 local terms energy: -169.212350 where: bonds (distance) C4'-P energy: -36.716 bonds (distance) P-C4' energy: -29.494 flat angles C4'-P-C4' energy: -34.441 flat angles P-C4'-P energy: -27.669 tors. eta vs tors. theta energy: -40.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -466.720534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.720534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.720534 (E_RNA) where: Base-Base interactions energy: -303.527 where: short stacking energy: -128.498 Base-Backbone interact. energy: 0.687 local terms energy: -163.880108 where: bonds (distance) C4'-P energy: -36.645 bonds (distance) P-C4' energy: -33.066 flat angles C4'-P-C4' energy: -37.850 flat angles P-C4'-P energy: -24.343 tors. eta vs tors. theta energy: -31.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -404.358016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.358016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.358016 (E_RNA) where: Base-Base interactions energy: -257.602 where: short stacking energy: -125.810 Base-Backbone interact. energy: -1.509 local terms energy: -145.247048 where: bonds (distance) C4'-P energy: -25.395 bonds (distance) P-C4' energy: -34.021 flat angles C4'-P-C4' energy: -33.304 flat angles P-C4'-P energy: -25.417 tors. eta vs tors. theta energy: -27.110 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: 1 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -201.777555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.777555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.777555 (E_RNA) where: Base-Base interactions energy: -65.446 where: short stacking energy: -59.793 Base-Backbone interact. energy: 2.484 local terms energy: -138.815927 where: bonds (distance) C4'-P energy: -35.982 bonds (distance) P-C4' energy: -38.261 flat angles C4'-P-C4' energy: -33.572 flat angles P-C4'-P energy: -20.547 tors. eta vs tors. theta energy: -10.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -187.917397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.917397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.917397 (E_RNA) where: Base-Base interactions energy: -79.331 where: short stacking energy: -68.704 Base-Backbone interact. energy: 0.221 local terms energy: -108.806766 where: bonds (distance) C4'-P energy: -25.573 bonds (distance) P-C4' energy: -27.127 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -17.127 tors. eta vs tors. theta energy: -8.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -171.604191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.604191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.604191 (E_RNA) where: Base-Base interactions energy: -70.571 where: short stacking energy: -41.815 Base-Backbone interact. energy: -0.673 local terms energy: -100.360026 where: bonds (distance) C4'-P energy: -38.503 bonds (distance) P-C4' energy: -29.041 flat angles C4'-P-C4' energy: -27.023 flat angles P-C4'-P energy: -12.002 tors. eta vs tors. theta energy: 6.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -649.500229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.500229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.500229 (E_RNA) where: Base-Base interactions energy: -450.182 where: short stacking energy: -191.596 Base-Backbone interact. energy: -0.006 local terms energy: -199.311616 where: bonds (distance) C4'-P energy: -31.280 bonds (distance) P-C4' energy: -43.996 flat angles C4'-P-C4' energy: -39.388 flat angles P-C4'-P energy: -22.585 tors. eta vs tors. theta energy: -62.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -638.240828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.240828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.240828 (E_RNA) where: Base-Base interactions energy: -434.977 where: short stacking energy: -181.007 Base-Backbone interact. energy: -1.656 local terms energy: -201.607359 where: bonds (distance) C4'-P energy: -33.311 bonds (distance) P-C4' energy: -37.656 flat angles C4'-P-C4' energy: -43.152 flat angles P-C4'-P energy: -29.988 tors. eta vs tors. theta energy: -57.501 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: 3, replica: 10 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -610.313905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.313905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.313905 (E_RNA) where: Base-Base interactions energy: -403.516 where: short stacking energy: -184.626 Base-Backbone interact. energy: -1.540 local terms energy: -205.258434 where: bonds (distance) C4'-P energy: -36.935 bonds (distance) P-C4' energy: -36.346 flat angles C4'-P-C4' energy: -42.042 flat angles P-C4'-P energy: -33.333 tors. eta vs tors. theta energy: -56.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -570.584423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.584423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.584423 (E_RNA) where: Base-Base interactions energy: -386.752 where: short stacking energy: -163.064 Base-Backbone interact. energy: -2.028 local terms energy: -181.804980 where: bonds (distance) C4'-P energy: -34.436 bonds (distance) P-C4' energy: -33.625 flat angles C4'-P-C4' energy: -41.385 flat angles P-C4'-P energy: -25.356 tors. eta vs tors. theta energy: -47.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -513.519390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.519390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.519390 (E_RNA) where: Base-Base interactions energy: -343.777 where: short stacking energy: -140.937 Base-Backbone interact. energy: -0.827 local terms energy: -168.915219 where: bonds (distance) C4'-P energy: -32.713 bonds (distance) P-C4' energy: -36.438 flat angles C4'-P-C4' energy: -34.904 flat angles P-C4'-P energy: -24.546 tors. eta vs tors. theta energy: -40.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -479.709551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.709551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.709551 (E_RNA) where: Base-Base interactions energy: -310.158 where: short stacking energy: -146.019 Base-Backbone interact. energy: -0.791 local terms energy: -168.761264 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -32.160 flat angles C4'-P-C4' energy: -47.066 flat angles P-C4'-P energy: -20.292 tors. eta vs tors. theta energy: -43.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -416.672252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.672252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.672252 (E_RNA) where: Base-Base interactions energy: -277.486 where: short stacking energy: -128.476 Base-Backbone interact. energy: -0.334 local terms energy: -138.851568 where: bonds (distance) C4'-P energy: -26.803 bonds (distance) P-C4' energy: -34.684 flat angles C4'-P-C4' energy: -31.314 flat angles P-C4'-P energy: -21.650 tors. eta vs tors. theta energy: -24.400 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: 8, replica: 1 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -223.945542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.945542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.945542 (E_RNA) where: Base-Base interactions energy: -101.002 where: short stacking energy: -73.324 Base-Backbone interact. energy: -0.273 local terms energy: -122.670408 where: bonds (distance) C4'-P energy: -26.196 bonds (distance) P-C4' energy: -33.724 flat angles C4'-P-C4' energy: -28.682 flat angles P-C4'-P energy: -20.308 tors. eta vs tors. theta energy: -13.760 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: 9, replica: 9 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -176.496811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.496811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.496811 (E_RNA) where: Base-Base interactions energy: -87.735 where: short stacking energy: -43.469 Base-Backbone interact. energy: 0.855 local terms energy: -89.616886 where: bonds (distance) C4'-P energy: -26.564 bonds (distance) P-C4' energy: -37.044 flat angles C4'-P-C4' energy: -20.832 flat angles P-C4'-P energy: -18.549 tors. eta vs tors. theta energy: 13.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -232.513552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.513552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.513552 (E_RNA) where: Base-Base interactions energy: -115.010 where: short stacking energy: -72.668 Base-Backbone interact. energy: -2.057 local terms energy: -115.446078 where: bonds (distance) C4'-P energy: -29.986 bonds (distance) P-C4' energy: -38.762 flat angles C4'-P-C4' energy: -29.587 flat angles P-C4'-P energy: -16.990 tors. eta vs tors. theta energy: -0.121 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: 3 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -657.159205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.159205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.159205 (E_RNA) where: Base-Base interactions energy: -460.374 where: short stacking energy: -197.599 Base-Backbone interact. energy: -1.263 local terms energy: -195.522147 where: bonds (distance) C4'-P energy: -29.691 bonds (distance) P-C4' energy: -37.878 flat angles C4'-P-C4' energy: -43.097 flat angles P-C4'-P energy: -29.008 tors. eta vs tors. theta energy: -55.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -619.790928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.790928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.790928 (E_RNA) where: Base-Base interactions energy: -417.864 where: short stacking energy: -182.213 Base-Backbone interact. energy: -0.191 local terms energy: -201.735181 where: bonds (distance) C4'-P energy: -34.469 bonds (distance) P-C4' energy: -36.972 flat angles C4'-P-C4' energy: -39.486 flat angles P-C4'-P energy: -31.802 tors. eta vs tors. theta energy: -59.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -581.787716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.787716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.787716 (E_RNA) where: Base-Base interactions energy: -389.059 where: short stacking energy: -161.450 Base-Backbone interact. energy: -0.915 local terms energy: -191.813389 where: bonds (distance) C4'-P energy: -38.130 bonds (distance) P-C4' energy: -40.418 flat angles C4'-P-C4' energy: -36.896 flat angles P-C4'-P energy: -26.627 tors. eta vs tors. theta energy: -49.742 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: 10 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -609.736449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.736449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.736449 (E_RNA) where: Base-Base interactions energy: -421.924 where: short stacking energy: -173.831 Base-Backbone interact. energy: -0.159 local terms energy: -187.653281 where: bonds (distance) C4'-P energy: -30.349 bonds (distance) P-C4' energy: -40.449 flat angles C4'-P-C4' energy: -34.177 flat angles P-C4'-P energy: -33.587 tors. eta vs tors. theta energy: -49.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -513.333631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.333631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.333631 (E_RNA) where: Base-Base interactions energy: -337.579 where: short stacking energy: -152.767 Base-Backbone interact. energy: -0.347 local terms energy: -175.406976 where: bonds (distance) C4'-P energy: -35.655 bonds (distance) P-C4' energy: -32.951 flat angles C4'-P-C4' energy: -39.311 flat angles P-C4'-P energy: -26.556 tors. eta vs tors. theta energy: -40.934 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: 6 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -459.790083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.790083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.790083 (E_RNA) where: Base-Base interactions energy: -301.860 where: short stacking energy: -120.647 Base-Backbone interact. energy: -0.840 local terms energy: -157.090425 where: bonds (distance) C4'-P energy: -30.717 bonds (distance) P-C4' energy: -35.966 flat angles C4'-P-C4' energy: -31.963 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: -34.734 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: 7, replica: 8 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -430.410248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.410248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.410248 (E_RNA) where: Base-Base interactions energy: -287.578 where: short stacking energy: -127.687 Base-Backbone interact. energy: -0.454 local terms energy: -142.378745 where: bonds (distance) C4'-P energy: -32.116 bonds (distance) P-C4' energy: -25.647 flat angles C4'-P-C4' energy: -40.067 flat angles P-C4'-P energy: -18.904 tors. eta vs tors. theta energy: -25.645 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: 1 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -214.802586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.802586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.802586 (E_RNA) where: Base-Base interactions energy: -110.029 where: short stacking energy: -53.695 Base-Backbone interact. energy: -0.700 local terms energy: -104.074034 where: bonds (distance) C4'-P energy: -30.223 bonds (distance) P-C4' energy: -35.264 flat angles C4'-P-C4' energy: -24.391 flat angles P-C4'-P energy: -16.545 tors. eta vs tors. theta energy: 2.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -181.072121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.072121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.072121 (E_RNA) where: Base-Base interactions energy: -66.866 where: short stacking energy: -46.578 Base-Backbone interact. energy: -0.617 local terms energy: -113.589109 where: bonds (distance) C4'-P energy: -34.334 bonds (distance) P-C4' energy: -38.700 flat angles C4'-P-C4' energy: -26.328 flat angles P-C4'-P energy: -18.191 tors. eta vs tors. theta energy: 3.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -159.200742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.200742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.200742 (E_RNA) where: Base-Base interactions energy: -56.153 where: short stacking energy: -43.491 Base-Backbone interact. energy: -0.117 local terms energy: -102.930624 where: bonds (distance) C4'-P energy: -25.750 bonds (distance) P-C4' energy: -24.494 flat angles C4'-P-C4' energy: -21.431 flat angles P-C4'-P energy: -20.530 tors. eta vs tors. theta energy: -10.726 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: 3 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -649.312689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.312689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.312689 (E_RNA) where: Base-Base interactions energy: -440.427 where: short stacking energy: -182.096 Base-Backbone interact. energy: -1.284 local terms energy: -207.601108 where: bonds (distance) C4'-P energy: -34.734 bonds (distance) P-C4' energy: -39.187 flat angles C4'-P-C4' energy: -43.444 flat angles P-C4'-P energy: -31.300 tors. eta vs tors. theta energy: -58.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -592.060920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.060920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.060920 (E_RNA) where: Base-Base interactions energy: -402.146 where: short stacking energy: -178.434 Base-Backbone interact. energy: -1.461 local terms energy: -188.453250 where: bonds (distance) C4'-P energy: -41.090 bonds (distance) P-C4' energy: -29.550 flat angles C4'-P-C4' energy: -38.709 flat angles P-C4'-P energy: -28.925 tors. eta vs tors. theta energy: -50.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -598.286802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.286802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.286802 (E_RNA) where: Base-Base interactions energy: -405.060 where: short stacking energy: -177.177 Base-Backbone interact. energy: -0.101 local terms energy: -193.126055 where: bonds (distance) C4'-P energy: -36.201 bonds (distance) P-C4' energy: -38.784 flat angles C4'-P-C4' energy: -38.828 flat angles P-C4'-P energy: -26.502 tors. eta vs tors. theta energy: -52.812 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: 4, replica: 10 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -590.422239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.422239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.422239 (E_RNA) where: Base-Base interactions energy: -411.576 where: short stacking energy: -182.626 Base-Backbone interact. energy: -0.366 local terms energy: -178.479960 where: bonds (distance) C4'-P energy: -34.677 bonds (distance) P-C4' energy: -32.911 flat angles C4'-P-C4' energy: -38.190 flat angles P-C4'-P energy: -20.819 tors. eta vs tors. theta energy: -51.882 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: 5, replica: 7 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -511.403617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.403617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.403617 (E_RNA) where: Base-Base interactions energy: -343.383 where: short stacking energy: -147.335 Base-Backbone interact. energy: -1.030 local terms energy: -166.990149 where: bonds (distance) C4'-P energy: -34.766 bonds (distance) P-C4' energy: -36.656 flat angles C4'-P-C4' energy: -35.142 flat angles P-C4'-P energy: -21.436 tors. eta vs tors. theta energy: -38.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -453.451943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.451943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.451943 (E_RNA) where: Base-Base interactions energy: -298.138 where: short stacking energy: -132.245 Base-Backbone interact. energy: -2.380 local terms energy: -152.933624 where: bonds (distance) C4'-P energy: -30.740 bonds (distance) P-C4' energy: -35.006 flat angles C4'-P-C4' energy: -33.326 flat angles P-C4'-P energy: -24.039 tors. eta vs tors. theta energy: -29.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -450.338798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.338798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.338798 (E_RNA) where: Base-Base interactions energy: -290.246 where: short stacking energy: -128.378 Base-Backbone interact. energy: -1.208 local terms energy: -158.884319 where: bonds (distance) C4'-P energy: -27.287 bonds (distance) P-C4' energy: -33.029 flat angles C4'-P-C4' energy: -34.332 flat angles P-C4'-P energy: -29.029 tors. eta vs tors. theta energy: -35.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -194.506530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.506530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.506530 (E_RNA) where: Base-Base interactions energy: -72.654 where: short stacking energy: -59.434 Base-Backbone interact. energy: 2.114 local terms energy: -123.966700 where: bonds (distance) C4'-P energy: -30.614 bonds (distance) P-C4' energy: -36.263 flat angles C4'-P-C4' energy: -32.657 flat angles P-C4'-P energy: -20.774 tors. eta vs tors. theta energy: -3.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -184.678260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.678260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.678260 (E_RNA) where: Base-Base interactions energy: -62.967 where: short stacking energy: -60.515 Base-Backbone interact. energy: 0.255 local terms energy: -121.965428 where: bonds (distance) C4'-P energy: -28.434 bonds (distance) P-C4' energy: -35.573 flat angles C4'-P-C4' energy: -33.358 flat angles P-C4'-P energy: -21.041 tors. eta vs tors. theta energy: -3.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -174.194960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.194960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.194960 (E_RNA) where: Base-Base interactions energy: -64.659 where: short stacking energy: -51.714 Base-Backbone interact. energy: -1.683 local terms energy: -107.852824 where: bonds (distance) C4'-P energy: -35.039 bonds (distance) P-C4' energy: -28.680 flat angles C4'-P-C4' energy: -33.508 flat angles P-C4'-P energy: -14.516 tors. eta vs tors. theta energy: 3.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -658.539055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.539055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.539055 (E_RNA) where: Base-Base interactions energy: -450.758 where: short stacking energy: -200.575 Base-Backbone interact. energy: -0.799 local terms energy: -206.982266 where: bonds (distance) C4'-P energy: -37.801 bonds (distance) P-C4' energy: -36.755 flat angles C4'-P-C4' energy: -42.423 flat angles P-C4'-P energy: -32.222 tors. eta vs tors. theta energy: -57.781 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: 2 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -596.075868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.075868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.075868 (E_RNA) where: Base-Base interactions energy: -414.242 where: short stacking energy: -178.515 Base-Backbone interact. energy: -0.933 local terms energy: -180.900681 where: bonds (distance) C4'-P energy: -32.457 bonds (distance) P-C4' energy: -39.000 flat angles C4'-P-C4' energy: -39.384 flat angles P-C4'-P energy: -20.570 tors. eta vs tors. theta energy: -49.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -591.703692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.703692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.703692 (E_RNA) where: Base-Base interactions energy: -400.310 where: short stacking energy: -174.836 Base-Backbone interact. energy: -0.140 local terms energy: -191.253628 where: bonds (distance) C4'-P energy: -33.043 bonds (distance) P-C4' energy: -38.013 flat angles C4'-P-C4' energy: -36.686 flat angles P-C4'-P energy: -30.776 tors. eta vs tors. theta energy: -52.736 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: 4, replica: 5 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -556.183202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.183202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.183202 (E_RNA) where: Base-Base interactions energy: -376.678 where: short stacking energy: -165.335 Base-Backbone interact. energy: -0.136 local terms energy: -179.369838 where: bonds (distance) C4'-P energy: -36.186 bonds (distance) P-C4' energy: -35.470 flat angles C4'-P-C4' energy: -36.584 flat angles P-C4'-P energy: -19.665 tors. eta vs tors. theta energy: -51.465 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: 7 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -548.919260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.919260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.919260 (E_RNA) where: Base-Base interactions energy: -373.912 where: short stacking energy: -166.154 Base-Backbone interact. energy: -0.326 local terms energy: -174.680832 where: bonds (distance) C4'-P energy: -29.838 bonds (distance) P-C4' energy: -37.799 flat angles C4'-P-C4' energy: -40.163 flat angles P-C4'-P energy: -22.568 tors. eta vs tors. theta energy: -44.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -461.472651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.472651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.472651 (E_RNA) where: Base-Base interactions energy: -293.122 where: short stacking energy: -128.314 Base-Backbone interact. energy: -0.914 local terms energy: -167.436152 where: bonds (distance) C4'-P energy: -37.193 bonds (distance) P-C4' energy: -35.085 flat angles C4'-P-C4' energy: -36.770 flat angles P-C4'-P energy: -22.913 tors. eta vs tors. theta energy: -35.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -459.700904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.700904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.700904 (E_RNA) where: Base-Base interactions energy: -318.395 where: short stacking energy: -141.145 Base-Backbone interact. energy: 0.274 local terms energy: -141.579846 where: bonds (distance) C4'-P energy: -33.396 bonds (distance) P-C4' energy: -31.185 flat angles C4'-P-C4' energy: -32.229 flat angles P-C4'-P energy: -12.220 tors. eta vs tors. theta energy: -32.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -212.986953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.986953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.986953 (E_RNA) where: Base-Base interactions energy: -95.578 where: short stacking energy: -68.441 Base-Backbone interact. energy: -1.134 local terms energy: -116.274836 where: bonds (distance) C4'-P energy: -27.819 bonds (distance) P-C4' energy: -38.676 flat angles C4'-P-C4' energy: -33.627 flat angles P-C4'-P energy: -13.119 tors. eta vs tors. theta energy: -3.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -198.738779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.738779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.738779 (E_RNA) where: Base-Base interactions energy: -82.675 where: short stacking energy: -66.049 Base-Backbone interact. energy: -0.480 local terms energy: -115.584011 where: bonds (distance) C4'-P energy: -39.654 bonds (distance) P-C4' energy: -26.426 flat angles C4'-P-C4' energy: -18.723 flat angles P-C4'-P energy: -22.556 tors. eta vs tors. theta energy: -8.225 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: 10, replica: 1 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -176.080406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.080406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.080406 (E_RNA) where: Base-Base interactions energy: -61.270 where: short stacking energy: -47.052 Base-Backbone interact. energy: 2.113 local terms energy: -116.923433 where: bonds (distance) C4'-P energy: -32.164 bonds (distance) P-C4' energy: -34.063 flat angles C4'-P-C4' energy: -32.187 flat angles P-C4'-P energy: -20.813 tors. eta vs tors. theta energy: 2.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -656.789959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.789959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.789959 (E_RNA) where: Base-Base interactions energy: -453.546 where: short stacking energy: -192.753 Base-Backbone interact. energy: -0.485 local terms energy: -202.758859 where: bonds (distance) C4'-P energy: -36.733 bonds (distance) P-C4' energy: -35.159 flat angles C4'-P-C4' energy: -41.077 flat angles P-C4'-P energy: -27.944 tors. eta vs tors. theta energy: -61.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -609.439669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.439669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.439669 (E_RNA) where: Base-Base interactions energy: -424.784 where: short stacking energy: -185.684 Base-Backbone interact. energy: -2.047 local terms energy: -182.608303 where: bonds (distance) C4'-P energy: -30.393 bonds (distance) P-C4' energy: -34.125 flat angles C4'-P-C4' energy: -41.632 flat angles P-C4'-P energy: -24.896 tors. eta vs tors. theta energy: -51.561 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: 10 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -610.080309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.080309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.080309 (E_RNA) where: Base-Base interactions energy: -414.046 where: short stacking energy: -179.308 Base-Backbone interact. energy: -0.162 local terms energy: -195.872012 where: bonds (distance) C4'-P energy: -34.274 bonds (distance) P-C4' energy: -40.907 flat angles C4'-P-C4' energy: -43.322 flat angles P-C4'-P energy: -25.737 tors. eta vs tors. theta energy: -51.632 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: 4, replica: 5 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -588.972850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.972850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.972850 (E_RNA) where: Base-Base interactions energy: -389.365 where: short stacking energy: -175.658 Base-Backbone interact. energy: -0.884 local terms energy: -198.723820 where: bonds (distance) C4'-P energy: -34.324 bonds (distance) P-C4' energy: -38.411 flat angles C4'-P-C4' energy: -42.940 flat angles P-C4'-P energy: -24.531 tors. eta vs tors. theta energy: -58.518 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: 7 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -540.276316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.276316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.276316 (E_RNA) where: Base-Base interactions energy: -364.488 where: short stacking energy: -160.188 Base-Backbone interact. energy: 5.706 local terms energy: -181.494740 where: bonds (distance) C4'-P energy: -22.432 bonds (distance) P-C4' energy: -37.468 flat angles C4'-P-C4' energy: -44.367 flat angles P-C4'-P energy: -33.410 tors. eta vs tors. theta energy: -43.817 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: 6, replica: 6 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -459.141189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.141189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.141189 (E_RNA) where: Base-Base interactions energy: -306.420 where: short stacking energy: -135.476 Base-Backbone interact. energy: -0.430 local terms energy: -152.291245 where: bonds (distance) C4'-P energy: -29.255 bonds (distance) P-C4' energy: -32.005 flat angles C4'-P-C4' energy: -35.051 flat angles P-C4'-P energy: -23.604 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: 7, replica: 8 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -436.395997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.395997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.395997 (E_RNA) where: Base-Base interactions energy: -281.449 where: short stacking energy: -125.943 Base-Backbone interact. energy: -0.176 local terms energy: -154.771746 where: bonds (distance) C4'-P energy: -34.984 bonds (distance) P-C4' energy: -36.263 flat angles C4'-P-C4' energy: -34.127 flat angles P-C4'-P energy: -16.671 tors. eta vs tors. theta energy: -32.727 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: 8, replica: 9 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -184.104350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.104350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.104350 (E_RNA) where: Base-Base interactions energy: -69.415 where: short stacking energy: -60.755 Base-Backbone interact. energy: -2.082 local terms energy: -112.607390 where: bonds (distance) C4'-P energy: -36.150 bonds (distance) P-C4' energy: -29.719 flat angles C4'-P-C4' energy: -20.779 flat angles P-C4'-P energy: -26.823 tors. eta vs tors. theta energy: 0.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -186.908935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.908935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.908935 (E_RNA) where: Base-Base interactions energy: -89.444 where: short stacking energy: -58.990 Base-Backbone interact. energy: 0.496 local terms energy: -97.960931 where: bonds (distance) C4'-P energy: -34.701 bonds (distance) P-C4' energy: -27.370 flat angles C4'-P-C4' energy: -20.220 flat angles P-C4'-P energy: -13.192 tors. eta vs tors. theta energy: -2.477 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: 10, replica: 1 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -187.400431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.400431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.400431 (E_RNA) where: Base-Base interactions energy: -73.032 where: short stacking energy: -56.406 Base-Backbone interact. energy: -0.797 local terms energy: -113.572292 where: bonds (distance) C4'-P energy: -32.441 bonds (distance) P-C4' energy: -32.358 flat angles C4'-P-C4' energy: -31.370 flat angles P-C4'-P energy: -18.348 tors. eta vs tors. theta energy: 0.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -663.670825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.670825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.670825 (E_RNA) where: Base-Base interactions energy: -454.364 where: short stacking energy: -189.971 Base-Backbone interact. energy: -0.178 local terms energy: -209.128632 where: bonds (distance) C4'-P energy: -42.109 bonds (distance) P-C4' energy: -31.750 flat angles C4'-P-C4' energy: -44.629 flat angles P-C4'-P energy: -31.058 tors. eta vs tors. theta energy: -59.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -590.063066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.063066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.063066 (E_RNA) where: Base-Base interactions energy: -407.561 where: short stacking energy: -172.800 Base-Backbone interact. energy: -1.105 local terms energy: -181.397472 where: bonds (distance) C4'-P energy: -33.660 bonds (distance) P-C4' energy: -35.188 flat angles C4'-P-C4' energy: -33.896 flat angles P-C4'-P energy: -31.014 tors. eta vs tors. theta energy: -47.639 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: 5 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -597.287190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.287190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.287190 (E_RNA) where: Base-Base interactions energy: -396.199 where: short stacking energy: -183.931 Base-Backbone interact. energy: -1.512 local terms energy: -199.576524 where: bonds (distance) C4'-P energy: -34.757 bonds (distance) P-C4' energy: -34.075 flat angles C4'-P-C4' energy: -38.591 flat angles P-C4'-P energy: -31.999 tors. eta vs tors. theta energy: -60.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -585.442341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.442341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.442341 (E_RNA) where: Base-Base interactions energy: -407.277 where: short stacking energy: -178.149 Base-Backbone interact. energy: -0.295 local terms energy: -177.870585 where: bonds (distance) C4'-P energy: -32.218 bonds (distance) P-C4' energy: -34.795 flat angles C4'-P-C4' energy: -33.780 flat angles P-C4'-P energy: -28.249 tors. eta vs tors. theta energy: -48.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -558.087857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.087857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.087857 (E_RNA) where: Base-Base interactions energy: -376.151 where: short stacking energy: -161.717 Base-Backbone interact. energy: -0.988 local terms energy: -180.949682 where: bonds (distance) C4'-P energy: -37.304 bonds (distance) P-C4' energy: -32.143 flat angles C4'-P-C4' energy: -38.639 flat angles P-C4'-P energy: -26.364 tors. eta vs tors. theta energy: -46.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -467.862377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.862377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.862377 (E_RNA) where: Base-Base interactions energy: -305.160 where: short stacking energy: -144.319 Base-Backbone interact. energy: -0.951 local terms energy: -161.751746 where: bonds (distance) C4'-P energy: -25.636 bonds (distance) P-C4' energy: -32.507 flat angles C4'-P-C4' energy: -37.854 flat angles P-C4'-P energy: -23.872 tors. eta vs tors. theta energy: -41.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -409.190750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.190750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.190750 (E_RNA) where: Base-Base interactions energy: -277.101 where: short stacking energy: -114.627 Base-Backbone interact. energy: -0.462 local terms energy: -131.627515 where: bonds (distance) C4'-P energy: -27.290 bonds (distance) P-C4' energy: -29.315 flat angles C4'-P-C4' energy: -29.738 flat angles P-C4'-P energy: -18.804 tors. eta vs tors. theta energy: -26.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -270.950788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.950788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.950788 (E_RNA) where: Base-Base interactions energy: -151.520 where: short stacking energy: -76.092 Base-Backbone interact. energy: 1.300 local terms energy: -120.731083 where: bonds (distance) C4'-P energy: -32.858 bonds (distance) P-C4' energy: -32.840 flat angles C4'-P-C4' energy: -25.011 flat angles P-C4'-P energy: -19.039 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: 4 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -175.116567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.116567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.116567 (E_RNA) where: Base-Base interactions energy: -68.619 where: short stacking energy: -54.566 Base-Backbone interact. energy: 0.511 local terms energy: -107.008262 where: bonds (distance) C4'-P energy: -35.579 bonds (distance) P-C4' energy: -32.883 flat angles C4'-P-C4' energy: -29.772 flat angles P-C4'-P energy: -8.356 tors. eta vs tors. theta energy: -0.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -169.003275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.003275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.003275 (E_RNA) where: Base-Base interactions energy: -80.233 where: short stacking energy: -60.633 Base-Backbone interact. energy: -0.092 local terms energy: -88.678141 where: bonds (distance) C4'-P energy: -24.954 bonds (distance) P-C4' energy: -25.498 flat angles C4'-P-C4' energy: -18.824 flat angles P-C4'-P energy: -21.602 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: 3 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -658.124069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.124069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.124069 (E_RNA) where: Base-Base interactions energy: -457.043 where: short stacking energy: -192.198 Base-Backbone interact. energy: -0.652 local terms energy: -200.428836 where: bonds (distance) C4'-P energy: -33.800 bonds (distance) P-C4' energy: -34.224 flat angles C4'-P-C4' energy: -45.375 flat angles P-C4'-P energy: -27.366 tors. eta vs tors. theta energy: -59.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -613.673565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.673565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.673565 (E_RNA) where: Base-Base interactions energy: -408.580 where: short stacking energy: -180.476 Base-Backbone interact. energy: -2.211 local terms energy: -202.881713 where: bonds (distance) C4'-P energy: -36.134 bonds (distance) P-C4' energy: -38.245 flat angles C4'-P-C4' energy: -38.242 flat angles P-C4'-P energy: -31.410 tors. eta vs tors. theta energy: -58.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -583.755384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.755384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.755384 (E_RNA) where: Base-Base interactions energy: -392.919 where: short stacking energy: -158.743 Base-Backbone interact. energy: -1.282 local terms energy: -189.554285 where: bonds (distance) C4'-P energy: -42.758 bonds (distance) P-C4' energy: -37.923 flat angles C4'-P-C4' energy: -32.440 flat angles P-C4'-P energy: -25.821 tors. eta vs tors. theta energy: -50.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -579.354525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.354525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.354525 (E_RNA) where: Base-Base interactions energy: -400.805 where: short stacking energy: -161.885 Base-Backbone interact. energy: -0.339 local terms energy: -178.210122 where: bonds (distance) C4'-P energy: -31.381 bonds (distance) P-C4' energy: -33.554 flat angles C4'-P-C4' energy: -36.605 flat angles P-C4'-P energy: -29.923 tors. eta vs tors. theta energy: -46.747 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: 10 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -572.505584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.505584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.505584 (E_RNA) where: Base-Base interactions energy: -383.232 where: short stacking energy: -166.521 Base-Backbone interact. energy: 0.059 local terms energy: -189.332558 where: bonds (distance) C4'-P energy: -39.656 bonds (distance) P-C4' energy: -30.122 flat angles C4'-P-C4' energy: -43.222 flat angles P-C4'-P energy: -24.499 tors. eta vs tors. theta energy: -51.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -481.448083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.448083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.448083 (E_RNA) where: Base-Base interactions energy: -307.854 where: short stacking energy: -136.938 Base-Backbone interact. energy: -0.615 local terms energy: -172.978929 where: bonds (distance) C4'-P energy: -34.945 bonds (distance) P-C4' energy: -36.784 flat angles C4'-P-C4' energy: -38.071 flat angles P-C4'-P energy: -25.933 tors. eta vs tors. theta energy: -37.247 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: 8 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -408.510217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.510217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.510217 (E_RNA) where: Base-Base interactions energy: -272.390 where: short stacking energy: -125.421 Base-Backbone interact. energy: -0.884 local terms energy: -135.235805 where: bonds (distance) C4'-P energy: -32.018 bonds (distance) P-C4' energy: -33.782 flat angles C4'-P-C4' energy: -28.215 flat angles P-C4'-P energy: -16.138 tors. eta vs tors. theta energy: -25.082 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: 439 Temperature: 1.250000 Total energy: -272.911686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.911686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.911686 (E_RNA) where: Base-Base interactions energy: -154.961 where: short stacking energy: -91.758 Base-Backbone interact. energy: 0.625 local terms energy: -118.574741 where: bonds (distance) C4'-P energy: -32.525 bonds (distance) P-C4' energy: -32.055 flat angles C4'-P-C4' energy: -36.286 flat angles P-C4'-P energy: -9.902 tors. eta vs tors. theta energy: -7.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -195.516484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.516484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.516484 (E_RNA) where: Base-Base interactions energy: -78.202 where: short stacking energy: -54.516 Base-Backbone interact. energy: -0.562 local terms energy: -116.752765 where: bonds (distance) C4'-P energy: -25.204 bonds (distance) P-C4' energy: -42.720 flat angles C4'-P-C4' energy: -34.721 flat angles P-C4'-P energy: -18.086 tors. eta vs tors. theta energy: 3.979 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: 10, replica: 1 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -158.751905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.751905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.751905 (E_RNA) where: Base-Base interactions energy: -50.166 where: short stacking energy: -43.253 Base-Backbone interact. energy: 2.481 local terms energy: -111.066804 where: bonds (distance) C4'-P energy: -32.480 bonds (distance) P-C4' energy: -27.690 flat angles C4'-P-C4' energy: -33.088 flat angles P-C4'-P energy: -23.882 tors. eta vs tors. theta energy: 6.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -656.095983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.095983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.095983 (E_RNA) where: Base-Base interactions energy: -454.609 where: short stacking energy: -188.261 Base-Backbone interact. energy: -0.510 local terms energy: -200.977367 where: bonds (distance) C4'-P energy: -33.597 bonds (distance) P-C4' energy: -38.429 flat angles C4'-P-C4' energy: -42.607 flat angles P-C4'-P energy: -33.478 tors. eta vs tors. theta energy: -52.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -608.698014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.698014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.698014 (E_RNA) where: Base-Base interactions energy: -401.352 where: short stacking energy: -174.799 Base-Backbone interact. energy: -1.026 local terms energy: -206.320312 where: bonds (distance) C4'-P energy: -42.344 bonds (distance) P-C4' energy: -43.171 flat angles C4'-P-C4' energy: -43.575 flat angles P-C4'-P energy: -27.493 tors. eta vs tors. theta energy: -49.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -602.399875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.399875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.399875 (E_RNA) where: Base-Base interactions energy: -415.467 where: short stacking energy: -178.473 Base-Backbone interact. energy: -2.026 local terms energy: -184.907030 where: bonds (distance) C4'-P energy: -23.021 bonds (distance) P-C4' energy: -36.564 flat angles C4'-P-C4' energy: -45.459 flat angles P-C4'-P energy: -24.971 tors. eta vs tors. theta energy: -54.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -592.636453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.636453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.636453 (E_RNA) where: Base-Base interactions energy: -406.855 where: short stacking energy: -177.453 Base-Backbone interact. energy: -0.224 local terms energy: -185.558116 where: bonds (distance) C4'-P energy: -29.341 bonds (distance) P-C4' energy: -40.618 flat angles C4'-P-C4' energy: -43.319 flat angles P-C4'-P energy: -24.064 tors. eta vs tors. theta energy: -48.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -564.903840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.903840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.903840 (E_RNA) where: Base-Base interactions energy: -386.056 where: short stacking energy: -167.398 Base-Backbone interact. energy: -0.565 local terms energy: -178.282794 where: bonds (distance) C4'-P energy: -26.521 bonds (distance) P-C4' energy: -32.609 flat angles C4'-P-C4' energy: -38.442 flat angles P-C4'-P energy: -29.948 tors. eta vs tors. theta energy: -50.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -450.802161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.802161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.802161 (E_RNA) where: Base-Base interactions energy: -302.639 where: short stacking energy: -125.752 Base-Backbone interact. energy: 0.406 local terms energy: -148.568401 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -30.862 flat angles C4'-P-C4' energy: -39.924 flat angles P-C4'-P energy: -20.201 tors. eta vs tors. theta energy: -30.517 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: 8 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -407.873932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.873932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.873932 (E_RNA) where: Base-Base interactions energy: -263.938 where: short stacking energy: -122.516 Base-Backbone interact. energy: -1.543 local terms energy: -142.392790 where: bonds (distance) C4'-P energy: -36.147 bonds (distance) P-C4' energy: -25.233 flat angles C4'-P-C4' energy: -26.351 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: -31.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -263.724413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.724413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.724413 (E_RNA) where: Base-Base interactions energy: -132.900 where: short stacking energy: -87.106 Base-Backbone interact. energy: -1.478 local terms energy: -129.346441 where: bonds (distance) C4'-P energy: -37.971 bonds (distance) P-C4' energy: -23.232 flat angles C4'-P-C4' energy: -31.590 flat angles P-C4'-P energy: -22.053 tors. eta vs tors. theta energy: -14.501 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: 1 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -204.567577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.567577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.567577 (E_RNA) where: Base-Base interactions energy: -92.772 where: short stacking energy: -62.132 Base-Backbone interact. energy: -1.020 local terms energy: -110.775440 where: bonds (distance) C4'-P energy: -34.186 bonds (distance) P-C4' energy: -34.399 flat angles C4'-P-C4' energy: -27.209 flat angles P-C4'-P energy: -10.995 tors. eta vs tors. theta energy: -3.987 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: 4 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -174.275781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.275781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.275781 (E_RNA) where: Base-Base interactions energy: -70.024 where: short stacking energy: -60.595 Base-Backbone interact. energy: -0.538 local terms energy: -103.714238 where: bonds (distance) C4'-P energy: -27.862 bonds (distance) P-C4' energy: -33.845 flat angles C4'-P-C4' energy: -25.113 flat angles P-C4'-P energy: -18.417 tors. eta vs tors. theta energy: 1.524 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: 3 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -639.779683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.779683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.779683 (E_RNA) where: Base-Base interactions energy: -444.968 where: short stacking energy: -176.329 Base-Backbone interact. energy: -1.239 local terms energy: -193.573193 where: bonds (distance) C4'-P energy: -35.012 bonds (distance) P-C4' energy: -42.514 flat angles C4'-P-C4' energy: -36.363 flat angles P-C4'-P energy: -22.659 tors. eta vs tors. theta energy: -57.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -594.629133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.629133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.629133 (E_RNA) where: Base-Base interactions energy: -415.344 where: short stacking energy: -170.020 Base-Backbone interact. energy: -0.773 local terms energy: -178.511666 where: bonds (distance) C4'-P energy: -31.307 bonds (distance) P-C4' energy: -30.480 flat angles C4'-P-C4' energy: -33.994 flat angles P-C4'-P energy: -30.082 tors. eta vs tors. theta energy: -52.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -596.577369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.577369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.577369 (E_RNA) where: Base-Base interactions energy: -406.354 where: short stacking energy: -174.702 Base-Backbone interact. energy: 0.537 local terms energy: -190.760976 where: bonds (distance) C4'-P energy: -29.077 bonds (distance) P-C4' energy: -34.141 flat angles C4'-P-C4' energy: -38.550 flat angles P-C4'-P energy: -32.577 tors. eta vs tors. theta energy: -56.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -625.245271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.245271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.245271 (E_RNA) where: Base-Base interactions energy: -427.863 where: short stacking energy: -189.409 Base-Backbone interact. energy: -1.478 local terms energy: -195.904185 where: bonds (distance) C4'-P energy: -37.438 bonds (distance) P-C4' energy: -40.945 flat angles C4'-P-C4' energy: -40.390 flat angles P-C4'-P energy: -23.797 tors. eta vs tors. theta energy: -53.334 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: 5, replica: 10 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -539.862333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.862333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.862333 (E_RNA) where: Base-Base interactions energy: -356.403 where: short stacking energy: -153.593 Base-Backbone interact. energy: 2.125 local terms energy: -185.584298 where: bonds (distance) C4'-P energy: -35.020 bonds (distance) P-C4' energy: -38.222 flat angles C4'-P-C4' energy: -40.019 flat angles P-C4'-P energy: -27.466 tors. eta vs tors. theta energy: -44.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -449.117395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.117395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.117395 (E_RNA) where: Base-Base interactions energy: -302.766 where: short stacking energy: -135.803 Base-Backbone interact. energy: -1.015 local terms energy: -145.335930 where: bonds (distance) C4'-P energy: -35.535 bonds (distance) P-C4' energy: -30.929 flat angles C4'-P-C4' energy: -27.443 flat angles P-C4'-P energy: -16.597 tors. eta vs tors. theta energy: -34.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -386.249347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.249347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.249347 (E_RNA) where: Base-Base interactions energy: -239.618 where: short stacking energy: -103.871 Base-Backbone interact. energy: -1.610 local terms energy: -145.021793 where: bonds (distance) C4'-P energy: -28.467 bonds (distance) P-C4' energy: -37.030 flat angles C4'-P-C4' energy: -36.226 flat angles P-C4'-P energy: -21.329 tors. eta vs tors. theta energy: -21.970 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: 441 Temperature: 1.250000 Total energy: -265.705566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.705566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.705566 (E_RNA) where: Base-Base interactions energy: -128.080 where: short stacking energy: -87.054 Base-Backbone interact. energy: -0.499 local terms energy: -137.126379 where: bonds (distance) C4'-P energy: -30.432 bonds (distance) P-C4' energy: -38.843 flat angles C4'-P-C4' energy: -37.905 flat angles P-C4'-P energy: -11.877 tors. eta vs tors. theta energy: -18.070 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: 1 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -181.507359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.507359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.507359 (E_RNA) where: Base-Base interactions energy: -71.972 where: short stacking energy: -55.549 Base-Backbone interact. energy: 0.139 local terms energy: -109.675252 where: bonds (distance) C4'-P energy: -27.957 bonds (distance) P-C4' energy: -37.522 flat angles C4'-P-C4' energy: -29.973 flat angles P-C4'-P energy: -19.812 tors. eta vs tors. theta energy: 5.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -164.603545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.603545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.603545 (E_RNA) where: Base-Base interactions energy: -58.142 where: short stacking energy: -55.269 Base-Backbone interact. energy: -0.706 local terms energy: -105.756211 where: bonds (distance) C4'-P energy: -32.849 bonds (distance) P-C4' energy: -29.059 flat angles C4'-P-C4' energy: -31.963 flat angles P-C4'-P energy: -14.064 tors. eta vs tors. theta energy: 2.180 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: 3 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -653.849838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.849838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.849838 (E_RNA) where: Base-Base interactions energy: -453.525 where: short stacking energy: -188.843 Base-Backbone interact. energy: 1.011 local terms energy: -201.336036 where: bonds (distance) C4'-P energy: -33.277 bonds (distance) P-C4' energy: -40.277 flat angles C4'-P-C4' energy: -44.946 flat angles P-C4'-P energy: -29.349 tors. eta vs tors. theta energy: -53.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -611.792967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.792967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.792967 (E_RNA) where: Base-Base interactions energy: -411.629 where: short stacking energy: -180.108 Base-Backbone interact. energy: -1.028 local terms energy: -199.136138 where: bonds (distance) C4'-P energy: -37.754 bonds (distance) P-C4' energy: -38.097 flat angles C4'-P-C4' energy: -47.059 flat angles P-C4'-P energy: -28.240 tors. eta vs tors. theta energy: -47.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -588.839163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.839163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.839163 (E_RNA) where: Base-Base interactions energy: -395.855 where: short stacking energy: -176.069 Base-Backbone interact. energy: -0.301 local terms energy: -192.682992 where: bonds (distance) C4'-P energy: -34.663 bonds (distance) P-C4' energy: -36.460 flat angles C4'-P-C4' energy: -35.682 flat angles P-C4'-P energy: -29.049 tors. eta vs tors. theta energy: -56.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -587.486501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.486501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.486501 (E_RNA) where: Base-Base interactions energy: -406.656 where: short stacking energy: -166.764 Base-Backbone interact. energy: -0.863 local terms energy: -179.967660 where: bonds (distance) C4'-P energy: -30.154 bonds (distance) P-C4' energy: -30.989 flat angles C4'-P-C4' energy: -41.049 flat angles P-C4'-P energy: -27.374 tors. eta vs tors. theta energy: -50.402 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: 10 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -547.179393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.179393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.179393 (E_RNA) where: Base-Base interactions energy: -369.249 where: short stacking energy: -159.468 Base-Backbone interact. energy: -2.984 local terms energy: -174.946331 where: bonds (distance) C4'-P energy: -35.038 bonds (distance) P-C4' energy: -38.977 flat angles C4'-P-C4' energy: -34.447 flat angles P-C4'-P energy: -25.206 tors. eta vs tors. theta energy: -41.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -440.860790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.860790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.860790 (E_RNA) where: Base-Base interactions energy: -278.676 where: short stacking energy: -132.210 Base-Backbone interact. energy: -1.060 local terms energy: -161.125251 where: bonds (distance) C4'-P energy: -32.789 bonds (distance) P-C4' energy: -35.408 flat angles C4'-P-C4' energy: -37.170 flat angles P-C4'-P energy: -23.780 tors. eta vs tors. theta energy: -31.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -388.966753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.966753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.966753 (E_RNA) where: Base-Base interactions energy: -252.067 where: short stacking energy: -106.774 Base-Backbone interact. energy: -0.403 local terms energy: -136.497006 where: bonds (distance) C4'-P energy: -27.272 bonds (distance) P-C4' energy: -37.571 flat angles C4'-P-C4' energy: -35.701 flat angles P-C4'-P energy: -18.671 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: 8, replica: 9 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -252.900615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.900615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.900615 (E_RNA) where: Base-Base interactions energy: -129.485 where: short stacking energy: -75.866 Base-Backbone interact. energy: -0.456 local terms energy: -122.959119 where: bonds (distance) C4'-P energy: -30.478 bonds (distance) P-C4' energy: -38.647 flat angles C4'-P-C4' energy: -34.631 flat angles P-C4'-P energy: -11.709 tors. eta vs tors. theta energy: -7.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -197.889959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.889959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.889959 (E_RNA) where: Base-Base interactions energy: -98.619 where: short stacking energy: -58.006 Base-Backbone interact. energy: -2.131 local terms energy: -97.139854 where: bonds (distance) C4'-P energy: -30.972 bonds (distance) P-C4' energy: -34.227 flat angles C4'-P-C4' energy: -24.386 flat angles P-C4'-P energy: -5.488 tors. eta vs tors. theta energy: -2.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -176.492278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.492278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.492278 (E_RNA) where: Base-Base interactions energy: -57.293 where: short stacking energy: -52.230 Base-Backbone interact. energy: -0.377 local terms energy: -118.821638 where: bonds (distance) C4'-P energy: -34.016 bonds (distance) P-C4' energy: -34.476 flat angles C4'-P-C4' energy: -32.016 flat angles P-C4'-P energy: -16.773 tors. eta vs tors. theta energy: -1.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -648.614467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.614467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.614467 (E_RNA) where: Base-Base interactions energy: -440.607 where: short stacking energy: -183.843 Base-Backbone interact. energy: -0.326 local terms energy: -207.681820 where: bonds (distance) C4'-P energy: -39.398 bonds (distance) P-C4' energy: -40.070 flat angles C4'-P-C4' energy: -43.915 flat angles P-C4'-P energy: -28.059 tors. eta vs tors. theta energy: -56.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -614.323951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.323951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.323951 (E_RNA) where: Base-Base interactions energy: -421.763 where: short stacking energy: -187.266 Base-Backbone interact. energy: -0.311 local terms energy: -192.249619 where: bonds (distance) C4'-P energy: -34.045 bonds (distance) P-C4' energy: -31.610 flat angles C4'-P-C4' energy: -40.419 flat angles P-C4'-P energy: -28.947 tors. eta vs tors. theta energy: -57.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -593.050869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.050869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.050869 (E_RNA) where: Base-Base interactions energy: -395.096 where: short stacking energy: -167.397 Base-Backbone interact. energy: -1.882 local terms energy: -196.073348 where: bonds (distance) C4'-P energy: -40.292 bonds (distance) P-C4' energy: -37.119 flat angles C4'-P-C4' energy: -35.601 flat angles P-C4'-P energy: -27.866 tors. eta vs tors. theta energy: -55.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -601.751399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.751399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.751399 (E_RNA) where: Base-Base interactions energy: -407.820 where: short stacking energy: -175.791 Base-Backbone interact. energy: 1.821 local terms energy: -195.752858 where: bonds (distance) C4'-P energy: -38.519 bonds (distance) P-C4' energy: -39.691 flat angles C4'-P-C4' energy: -38.720 flat angles P-C4'-P energy: -28.042 tors. eta vs tors. theta energy: -50.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -532.275667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.275667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.275667 (E_RNA) where: Base-Base interactions energy: -361.970 where: short stacking energy: -159.101 Base-Backbone interact. energy: -0.315 local terms energy: -169.990767 where: bonds (distance) C4'-P energy: -30.972 bonds (distance) P-C4' energy: -38.354 flat angles C4'-P-C4' energy: -37.467 flat angles P-C4'-P energy: -22.585 tors. eta vs tors. theta energy: -40.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -465.992429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.992429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.992429 (E_RNA) where: Base-Base interactions energy: -303.927 where: short stacking energy: -153.273 Base-Backbone interact. energy: 0.314 local terms energy: -162.379071 where: bonds (distance) C4'-P energy: -37.974 bonds (distance) P-C4' energy: -20.028 flat angles C4'-P-C4' energy: -40.584 flat angles P-C4'-P energy: -25.154 tors. eta vs tors. theta energy: -38.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -340.243823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.243823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.243823 (E_RNA) where: Base-Base interactions energy: -203.319 where: short stacking energy: -93.661 Base-Backbone interact. energy: -0.711 local terms energy: -136.213487 where: bonds (distance) C4'-P energy: -32.726 bonds (distance) P-C4' energy: -29.141 flat angles C4'-P-C4' energy: -36.852 flat angles P-C4'-P energy: -19.951 tors. eta vs tors. theta energy: -17.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -259.229464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.229464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.229464 (E_RNA) where: Base-Base interactions energy: -147.862 where: short stacking energy: -92.409 Base-Backbone interact. energy: 0.844 local terms energy: -112.211563 where: bonds (distance) C4'-P energy: -21.459 bonds (distance) P-C4' energy: -31.677 flat angles C4'-P-C4' energy: -32.154 flat angles P-C4'-P energy: -19.730 tors. eta vs tors. theta energy: -7.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -194.336235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.336235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.336235 (E_RNA) where: Base-Base interactions energy: -86.911 where: short stacking energy: -54.272 Base-Backbone interact. energy: -0.144 local terms energy: -107.280573 where: bonds (distance) C4'-P energy: -33.751 bonds (distance) P-C4' energy: -39.437 flat angles C4'-P-C4' energy: -22.860 flat angles P-C4'-P energy: -17.995 tors. eta vs tors. theta energy: 6.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -168.275128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.275128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.275128 (E_RNA) where: Base-Base interactions energy: -51.553 where: short stacking energy: -47.783 Base-Backbone interact. energy: -1.173 local terms energy: -115.548780 where: bonds (distance) C4'-P energy: -32.078 bonds (distance) P-C4' energy: -36.074 flat angles C4'-P-C4' energy: -27.438 flat angles P-C4'-P energy: -14.928 tors. eta vs tors. theta energy: -5.031 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: 1, replica: 5 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -627.723287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.723287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.723287 (E_RNA) where: Base-Base interactions energy: -417.564 where: short stacking energy: -185.287 Base-Backbone interact. energy: -0.108 local terms energy: -210.051828 where: bonds (distance) C4'-P energy: -40.677 bonds (distance) P-C4' energy: -43.450 flat angles C4'-P-C4' energy: -37.182 flat angles P-C4'-P energy: -28.561 tors. eta vs tors. theta energy: -60.181 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: 3 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -645.182547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.182547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.182547 (E_RNA) where: Base-Base interactions energy: -453.205 where: short stacking energy: -180.365 Base-Backbone interact. energy: -0.478 local terms energy: -191.499713 where: bonds (distance) C4'-P energy: -34.539 bonds (distance) P-C4' energy: -39.283 flat angles C4'-P-C4' energy: -38.868 flat angles P-C4'-P energy: -26.466 tors. eta vs tors. theta energy: -52.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -598.912879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.912879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.912879 (E_RNA) where: Base-Base interactions energy: -402.433 where: short stacking energy: -173.406 Base-Backbone interact. energy: -0.897 local terms energy: -195.583039 where: bonds (distance) C4'-P energy: -41.021 bonds (distance) P-C4' energy: -36.478 flat angles C4'-P-C4' energy: -40.986 flat angles P-C4'-P energy: -28.147 tors. eta vs tors. theta energy: -48.952 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: 4, replica: 2 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -584.491087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.491087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.491087 (E_RNA) where: Base-Base interactions energy: -393.726 where: short stacking energy: -174.963 Base-Backbone interact. energy: -2.334 local terms energy: -188.431435 where: bonds (distance) C4'-P energy: -22.910 bonds (distance) P-C4' energy: -40.312 flat angles C4'-P-C4' energy: -40.277 flat angles P-C4'-P energy: -31.045 tors. eta vs tors. theta energy: -53.887 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: 5, replica: 10 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -563.487095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.487095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.487095 (E_RNA) where: Base-Base interactions energy: -383.417 where: short stacking energy: -173.448 Base-Backbone interact. energy: -0.473 local terms energy: -179.596914 where: bonds (distance) C4'-P energy: -31.979 bonds (distance) P-C4' energy: -35.121 flat angles C4'-P-C4' energy: -35.066 flat angles P-C4'-P energy: -26.390 tors. eta vs tors. theta energy: -51.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -481.056807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.056807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.056807 (E_RNA) where: Base-Base interactions energy: -329.133 where: short stacking energy: -142.439 Base-Backbone interact. energy: 2.664 local terms energy: -154.587242 where: bonds (distance) C4'-P energy: -30.603 bonds (distance) P-C4' energy: -30.794 flat angles C4'-P-C4' energy: -37.085 flat angles P-C4'-P energy: -20.256 tors. eta vs tors. theta energy: -35.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -320.326140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.326140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.326140 (E_RNA) where: Base-Base interactions energy: -181.378 where: short stacking energy: -106.305 Base-Backbone interact. energy: -1.285 local terms energy: -137.662722 where: bonds (distance) C4'-P energy: -27.834 bonds (distance) P-C4' energy: -32.722 flat angles C4'-P-C4' energy: -41.911 flat angles P-C4'-P energy: -19.507 tors. eta vs tors. theta energy: -15.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -275.612887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.612887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.612887 (E_RNA) where: Base-Base interactions energy: -132.530 where: short stacking energy: -75.489 Base-Backbone interact. energy: 3.294 local terms energy: -146.376087 where: bonds (distance) C4'-P energy: -41.962 bonds (distance) P-C4' energy: -37.022 flat angles C4'-P-C4' energy: -35.062 flat angles P-C4'-P energy: -25.095 tors. eta vs tors. theta energy: -7.235 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: 1 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -190.546243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.546243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.546243 (E_RNA) where: Base-Base interactions energy: -76.132 where: short stacking energy: -58.548 Base-Backbone interact. energy: -0.116 local terms energy: -114.297893 where: bonds (distance) C4'-P energy: -36.211 bonds (distance) P-C4' energy: -35.854 flat angles C4'-P-C4' energy: -25.078 flat angles P-C4'-P energy: -20.183 tors. eta vs tors. theta energy: 3.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -172.945500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.945500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.945500 (E_RNA) where: Base-Base interactions energy: -63.536 where: short stacking energy: -48.581 Base-Backbone interact. energy: -0.690 local terms energy: -108.718862 where: bonds (distance) C4'-P energy: -39.691 bonds (distance) P-C4' energy: -30.285 flat angles C4'-P-C4' energy: -27.606 flat angles P-C4'-P energy: -15.663 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: 1, replica: 5 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -610.051682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.051682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.051682 (E_RNA) where: Base-Base interactions energy: -420.236 where: short stacking energy: -188.789 Base-Backbone interact. energy: -0.040 local terms energy: -189.775666 where: bonds (distance) C4'-P energy: -30.795 bonds (distance) P-C4' energy: -40.372 flat angles C4'-P-C4' energy: -43.519 flat angles P-C4'-P energy: -18.752 tors. eta vs tors. theta energy: -56.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -649.805096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.805096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.805096 (E_RNA) where: Base-Base interactions energy: -449.980 where: short stacking energy: -188.091 Base-Backbone interact. energy: -0.687 local terms energy: -199.137937 where: bonds (distance) C4'-P energy: -31.668 bonds (distance) P-C4' energy: -39.501 flat angles C4'-P-C4' energy: -45.478 flat angles P-C4'-P energy: -29.614 tors. eta vs tors. theta energy: -52.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -610.481139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.481139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.481139 (E_RNA) where: Base-Base interactions energy: -416.536 where: short stacking energy: -185.780 Base-Backbone interact. energy: -0.011 local terms energy: -193.935069 where: bonds (distance) C4'-P energy: -32.236 bonds (distance) P-C4' energy: -31.668 flat angles C4'-P-C4' energy: -45.993 flat angles P-C4'-P energy: -29.566 tors. eta vs tors. theta energy: -54.472 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: 2 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -575.089465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.089465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.089465 (E_RNA) where: Base-Base interactions energy: -393.344 where: short stacking energy: -168.374 Base-Backbone interact. energy: 0.007 local terms energy: -181.752345 where: bonds (distance) C4'-P energy: -35.058 bonds (distance) P-C4' energy: -35.181 flat angles C4'-P-C4' energy: -40.624 flat angles P-C4'-P energy: -23.888 tors. eta vs tors. theta energy: -47.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -556.750470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.750470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.750470 (E_RNA) where: Base-Base interactions energy: -388.333 where: short stacking energy: -158.342 Base-Backbone interact. energy: -0.212 local terms energy: -168.205506 where: bonds (distance) C4'-P energy: -31.313 bonds (distance) P-C4' energy: -30.166 flat angles C4'-P-C4' energy: -30.606 flat angles P-C4'-P energy: -25.237 tors. eta vs tors. theta energy: -50.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -477.917119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.917119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.917119 (E_RNA) where: Base-Base interactions energy: -307.188 where: short stacking energy: -124.056 Base-Backbone interact. energy: -0.510 local terms energy: -170.218172 where: bonds (distance) C4'-P energy: -33.331 bonds (distance) P-C4' energy: -43.847 flat angles C4'-P-C4' energy: -33.591 flat angles P-C4'-P energy: -22.593 tors. eta vs tors. theta energy: -36.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -346.707235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.707235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.707235 (E_RNA) where: Base-Base interactions energy: -208.852 where: short stacking energy: -102.475 Base-Backbone interact. energy: -0.396 local terms energy: -137.459105 where: bonds (distance) C4'-P energy: -33.091 bonds (distance) P-C4' energy: -31.590 flat angles C4'-P-C4' energy: -38.432 flat angles P-C4'-P energy: -15.914 tors. eta vs tors. theta energy: -18.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -249.178126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.178126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.178126 (E_RNA) where: Base-Base interactions energy: -109.584 where: short stacking energy: -65.364 Base-Backbone interact. energy: -0.827 local terms energy: -138.767265 where: bonds (distance) C4'-P energy: -34.096 bonds (distance) P-C4' energy: -35.085 flat angles C4'-P-C4' energy: -33.220 flat angles P-C4'-P energy: -27.092 tors. eta vs tors. theta energy: -9.274 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: 1 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -177.280158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.280158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.280158 (E_RNA) where: Base-Base interactions energy: -67.880 where: short stacking energy: -56.176 Base-Backbone interact. energy: -0.730 local terms energy: -108.669590 where: bonds (distance) C4'-P energy: -32.550 bonds (distance) P-C4' energy: -36.443 flat angles C4'-P-C4' energy: -26.011 flat angles P-C4'-P energy: -13.010 tors. eta vs tors. theta energy: -0.655 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: 4 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -177.120377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.120377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.120377 (E_RNA) where: Base-Base interactions energy: -66.602 where: short stacking energy: -53.557 Base-Backbone interact. energy: 0.020 local terms energy: -110.538654 where: bonds (distance) C4'-P energy: -24.383 bonds (distance) P-C4' energy: -35.447 flat angles C4'-P-C4' energy: -31.927 flat angles P-C4'-P energy: -20.630 tors. eta vs tors. theta energy: 1.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -656.336069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.336069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.336069 (E_RNA) where: Base-Base interactions energy: -449.239 where: short stacking energy: -201.369 Base-Backbone interact. energy: -1.224 local terms energy: -205.872909 where: bonds (distance) C4'-P energy: -37.170 bonds (distance) P-C4' energy: -38.491 flat angles C4'-P-C4' energy: -41.512 flat angles P-C4'-P energy: -32.834 tors. eta vs tors. theta energy: -55.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -606.653200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.653200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.653200 (E_RNA) where: Base-Base interactions energy: -410.206 where: short stacking energy: -194.467 Base-Backbone interact. energy: -0.778 local terms energy: -195.669776 where: bonds (distance) C4'-P energy: -38.650 bonds (distance) P-C4' energy: -39.214 flat angles C4'-P-C4' energy: -37.255 flat angles P-C4'-P energy: -22.724 tors. eta vs tors. theta energy: -57.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -608.052229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.052229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.052229 (E_RNA) where: Base-Base interactions energy: -405.261 where: short stacking energy: -171.759 Base-Backbone interact. energy: -0.716 local terms energy: -202.075180 where: bonds (distance) C4'-P energy: -31.830 bonds (distance) P-C4' energy: -41.047 flat angles C4'-P-C4' energy: -43.402 flat angles P-C4'-P energy: -32.302 tors. eta vs tors. theta energy: -53.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -575.037943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.037943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.037943 (E_RNA) where: Base-Base interactions energy: -404.312 where: short stacking energy: -167.230 Base-Backbone interact. energy: 0.033 local terms energy: -170.758873 where: bonds (distance) C4'-P energy: -32.780 bonds (distance) P-C4' energy: -28.527 flat angles C4'-P-C4' energy: -40.981 flat angles P-C4'-P energy: -20.064 tors. eta vs tors. theta energy: -48.406 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: 5, replica: 10 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -587.727082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.727082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.727082 (E_RNA) where: Base-Base interactions energy: -404.845 where: short stacking energy: -170.506 Base-Backbone interact. energy: -0.822 local terms energy: -182.060342 where: bonds (distance) C4'-P energy: -28.681 bonds (distance) P-C4' energy: -33.143 flat angles C4'-P-C4' energy: -34.004 flat angles P-C4'-P energy: -28.434 tors. eta vs tors. theta energy: -57.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -449.878107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.878107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.878107 (E_RNA) where: Base-Base interactions energy: -305.621 where: short stacking energy: -131.505 Base-Backbone interact. energy: 0.110 local terms energy: -144.367684 where: bonds (distance) C4'-P energy: -39.865 bonds (distance) P-C4' energy: -28.168 flat angles C4'-P-C4' energy: -26.939 flat angles P-C4'-P energy: -17.622 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: 7, replica: 8 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -305.956491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.956491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.956491 (E_RNA) where: Base-Base interactions energy: -158.131 where: short stacking energy: -94.679 Base-Backbone interact. energy: 1.788 local terms energy: -149.613884 where: bonds (distance) C4'-P energy: -24.203 bonds (distance) P-C4' energy: -39.957 flat angles C4'-P-C4' energy: -31.325 flat angles P-C4'-P energy: -30.010 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: 8, replica: 9 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -257.015531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.015531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.015531 (E_RNA) where: Base-Base interactions energy: -132.869 where: short stacking energy: -73.276 Base-Backbone interact. energy: -0.724 local terms energy: -123.422446 where: bonds (distance) C4'-P energy: -24.560 bonds (distance) P-C4' energy: -35.575 flat angles C4'-P-C4' energy: -31.557 flat angles P-C4'-P energy: -22.833 tors. eta vs tors. theta energy: -8.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -181.124790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.124790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.124790 (E_RNA) where: Base-Base interactions energy: -79.267 where: short stacking energy: -72.134 Base-Backbone interact. energy: -0.066 local terms energy: -101.792506 where: bonds (distance) C4'-P energy: -35.162 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -25.197 flat angles P-C4'-P energy: -10.051 tors. eta vs tors. theta energy: -5.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -170.792410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.792410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.792410 (E_RNA) where: Base-Base interactions energy: -67.956 where: short stacking energy: -67.010 Base-Backbone interact. energy: 0.407 local terms energy: -103.243338 where: bonds (distance) C4'-P energy: -35.472 bonds (distance) P-C4' energy: -26.330 flat angles C4'-P-C4' energy: -26.471 flat angles P-C4'-P energy: -15.580 tors. eta vs tors. theta energy: 0.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -661.188708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.188708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.188708 (E_RNA) where: Base-Base interactions energy: -473.374 where: short stacking energy: -189.318 Base-Backbone interact. energy: -1.782 local terms energy: -186.032463 where: bonds (distance) C4'-P energy: -32.224 bonds (distance) P-C4' energy: -30.373 flat angles C4'-P-C4' energy: -47.596 flat angles P-C4'-P energy: -18.561 tors. eta vs tors. theta energy: -57.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -607.923928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.923928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.923928 (E_RNA) where: Base-Base interactions energy: -414.162 where: short stacking energy: -182.000 Base-Backbone interact. energy: -0.090 local terms energy: -193.672128 where: bonds (distance) C4'-P energy: -28.486 bonds (distance) P-C4' energy: -41.887 flat angles C4'-P-C4' energy: -42.591 flat angles P-C4'-P energy: -27.659 tors. eta vs tors. theta energy: -53.050 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: 7 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -609.636835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.636835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.636835 (E_RNA) where: Base-Base interactions energy: -415.952 where: short stacking energy: -181.095 Base-Backbone interact. energy: -0.638 local terms energy: -193.047424 where: bonds (distance) C4'-P energy: -39.413 bonds (distance) P-C4' energy: -31.045 flat angles C4'-P-C4' energy: -38.020 flat angles P-C4'-P energy: -29.486 tors. eta vs tors. theta energy: -55.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -594.105086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.105086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.105086 (E_RNA) where: Base-Base interactions energy: -398.701 where: short stacking energy: -184.864 Base-Backbone interact. energy: -0.294 local terms energy: -195.110490 where: bonds (distance) C4'-P energy: -36.463 bonds (distance) P-C4' energy: -39.762 flat angles C4'-P-C4' energy: -38.353 flat angles P-C4'-P energy: -28.734 tors. eta vs tors. theta energy: -51.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -557.223976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.223976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.223976 (E_RNA) where: Base-Base interactions energy: -366.042 where: short stacking energy: -149.927 Base-Backbone interact. energy: -0.728 local terms energy: -190.453210 where: bonds (distance) C4'-P energy: -40.368 bonds (distance) P-C4' energy: -35.841 flat angles C4'-P-C4' energy: -38.585 flat angles P-C4'-P energy: -30.257 tors. eta vs tors. theta energy: -45.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -456.595078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.595078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.595078 (E_RNA) where: Base-Base interactions energy: -301.840 where: short stacking energy: -133.961 Base-Backbone interact. energy: -1.008 local terms energy: -153.747516 where: bonds (distance) C4'-P energy: -38.323 bonds (distance) P-C4' energy: -34.556 flat angles C4'-P-C4' energy: -34.564 flat angles P-C4'-P energy: -21.968 tors. eta vs tors. theta energy: -24.336 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: 447 Temperature: 1.200000 Total energy: -291.184271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.184271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.184271 (E_RNA) where: Base-Base interactions energy: -160.075 where: short stacking energy: -78.517 Base-Backbone interact. energy: -0.871 local terms energy: -130.238443 where: bonds (distance) C4'-P energy: -29.259 bonds (distance) P-C4' energy: -35.591 flat angles C4'-P-C4' energy: -30.725 flat angles P-C4'-P energy: -22.166 tors. eta vs tors. theta energy: -12.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -264.229501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.229501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.229501 (E_RNA) where: Base-Base interactions energy: -137.241 where: short stacking energy: -90.684 Base-Backbone interact. energy: -0.513 local terms energy: -126.475633 where: bonds (distance) C4'-P energy: -31.269 bonds (distance) P-C4' energy: -38.708 flat angles C4'-P-C4' energy: -29.252 flat angles P-C4'-P energy: -20.267 tors. eta vs tors. theta energy: -6.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -188.613982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.613982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.613982 (E_RNA) where: Base-Base interactions energy: -74.138 where: short stacking energy: -50.868 Base-Backbone interact. energy: -3.114 local terms energy: -111.362040 where: bonds (distance) C4'-P energy: -29.278 bonds (distance) P-C4' energy: -28.761 flat angles C4'-P-C4' energy: -33.034 flat angles P-C4'-P energy: -13.936 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: 10, replica: 4 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -183.060359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.060359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.060359 (E_RNA) where: Base-Base interactions energy: -76.437 where: short stacking energy: -75.372 Base-Backbone interact. energy: -0.476 local terms energy: -106.147254 where: bonds (distance) C4'-P energy: -27.670 bonds (distance) P-C4' energy: -28.580 flat angles C4'-P-C4' energy: -29.176 flat angles P-C4'-P energy: -11.560 tors. eta vs tors. theta energy: -9.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -647.784928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.784928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.784928 (E_RNA) where: Base-Base interactions energy: -449.376 where: short stacking energy: -192.070 Base-Backbone interact. energy: -0.273 local terms energy: -198.135663 where: bonds (distance) C4'-P energy: -36.753 bonds (distance) P-C4' energy: -39.151 flat angles C4'-P-C4' energy: -42.203 flat angles P-C4'-P energy: -24.519 tors. eta vs tors. theta energy: -55.510 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: 5 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -605.851604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.851604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.851604 (E_RNA) where: Base-Base interactions energy: -401.686 where: short stacking energy: -186.780 Base-Backbone interact. energy: -0.135 local terms energy: -204.030257 where: bonds (distance) C4'-P energy: -36.082 bonds (distance) P-C4' energy: -41.706 flat angles C4'-P-C4' energy: -40.138 flat angles P-C4'-P energy: -29.994 tors. eta vs tors. theta energy: -56.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -618.708959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.708959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.708959 (E_RNA) where: Base-Base interactions energy: -422.482 where: short stacking energy: -180.460 Base-Backbone interact. energy: -0.353 local terms energy: -195.874354 where: bonds (distance) C4'-P energy: -39.455 bonds (distance) P-C4' energy: -35.696 flat angles C4'-P-C4' energy: -37.318 flat angles P-C4'-P energy: -30.015 tors. eta vs tors. theta energy: -53.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -585.605472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.605472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.605472 (E_RNA) where: Base-Base interactions energy: -390.893 where: short stacking energy: -162.526 Base-Backbone interact. energy: -0.021 local terms energy: -194.691561 where: bonds (distance) C4'-P energy: -39.927 bonds (distance) P-C4' energy: -37.900 flat angles C4'-P-C4' energy: -43.504 flat angles P-C4'-P energy: -23.971 tors. eta vs tors. theta energy: -49.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -564.276920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.276920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.276920 (E_RNA) where: Base-Base interactions energy: -378.248 where: short stacking energy: -148.126 Base-Backbone interact. energy: -1.024 local terms energy: -185.004709 where: bonds (distance) C4'-P energy: -38.706 bonds (distance) P-C4' energy: -39.624 flat angles C4'-P-C4' energy: -37.060 flat angles P-C4'-P energy: -19.732 tors. eta vs tors. theta energy: -49.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -461.087775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.087775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.087775 (E_RNA) where: Base-Base interactions energy: -306.444 where: short stacking energy: -123.880 Base-Backbone interact. energy: -0.300 local terms energy: -154.343275 where: bonds (distance) C4'-P energy: -28.376 bonds (distance) P-C4' energy: -37.715 flat angles C4'-P-C4' energy: -38.023 flat angles P-C4'-P energy: -24.403 tors. eta vs tors. theta energy: -25.826 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: 7, replica: 8 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -343.354576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.354576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.354576 (E_RNA) where: Base-Base interactions energy: -211.420 where: short stacking energy: -94.636 Base-Backbone interact. energy: -0.759 local terms energy: -131.175568 where: bonds (distance) C4'-P energy: -29.412 bonds (distance) P-C4' energy: -24.856 flat angles C4'-P-C4' energy: -32.923 flat angles P-C4'-P energy: -26.800 tors. eta vs tors. theta energy: -17.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -253.181027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.181027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.181027 (E_RNA) where: Base-Base interactions energy: -129.285 where: short stacking energy: -78.876 Base-Backbone interact. energy: -0.255 local terms energy: -123.640234 where: bonds (distance) C4'-P energy: -26.736 bonds (distance) P-C4' energy: -35.543 flat angles C4'-P-C4' energy: -34.981 flat angles P-C4'-P energy: -19.088 tors. eta vs tors. theta energy: -7.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -217.675416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.675416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.675416 (E_RNA) where: Base-Base interactions energy: -107.419 where: short stacking energy: -71.085 Base-Backbone interact. energy: -0.670 local terms energy: -109.586163 where: bonds (distance) C4'-P energy: -35.338 bonds (distance) P-C4' energy: -28.164 flat angles C4'-P-C4' energy: -28.417 flat angles P-C4'-P energy: -10.525 tors. eta vs tors. theta energy: -7.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -180.602738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.602738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.602738 (E_RNA) where: Base-Base interactions energy: -67.767 where: short stacking energy: -41.191 Base-Backbone interact. energy: -0.925 local terms energy: -111.910773 where: bonds (distance) C4'-P energy: -29.090 bonds (distance) P-C4' energy: -39.125 flat angles C4'-P-C4' energy: -27.264 flat angles P-C4'-P energy: -17.838 tors. eta vs tors. theta energy: 1.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -660.526695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.526695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.526695 (E_RNA) where: Base-Base interactions energy: -458.937 where: short stacking energy: -197.703 Base-Backbone interact. energy: -1.059 local terms energy: -200.530604 where: bonds (distance) C4'-P energy: -39.244 bonds (distance) P-C4' energy: -40.255 flat angles C4'-P-C4' energy: -39.405 flat angles P-C4'-P energy: -25.890 tors. eta vs tors. theta energy: -55.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -621.583146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.583146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.583146 (E_RNA) where: Base-Base interactions energy: -417.706 where: short stacking energy: -188.032 Base-Backbone interact. energy: -0.289 local terms energy: -203.587949 where: bonds (distance) C4'-P energy: -33.651 bonds (distance) P-C4' energy: -41.219 flat angles C4'-P-C4' energy: -45.149 flat angles P-C4'-P energy: -30.057 tors. eta vs tors. theta energy: -53.512 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: 5 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -606.857784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.857784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.857784 (E_RNA) where: Base-Base interactions energy: -427.805 where: short stacking energy: -172.269 Base-Backbone interact. energy: 0.441 local terms energy: -179.493725 where: bonds (distance) C4'-P energy: -31.213 bonds (distance) P-C4' energy: -40.217 flat angles C4'-P-C4' energy: -36.329 flat angles P-C4'-P energy: -25.195 tors. eta vs tors. theta energy: -46.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -593.060468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.060468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.060468 (E_RNA) where: Base-Base interactions energy: -407.821 where: short stacking energy: -178.721 Base-Backbone interact. energy: -1.269 local terms energy: -183.969782 where: bonds (distance) C4'-P energy: -35.221 bonds (distance) P-C4' energy: -35.212 flat angles C4'-P-C4' energy: -38.679 flat angles P-C4'-P energy: -22.534 tors. eta vs tors. theta energy: -52.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -558.981358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.981358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.981358 (E_RNA) where: Base-Base interactions energy: -374.217 where: short stacking energy: -156.197 Base-Backbone interact. energy: -0.447 local terms energy: -184.316396 where: bonds (distance) C4'-P energy: -34.288 bonds (distance) P-C4' energy: -30.467 flat angles C4'-P-C4' energy: -40.988 flat angles P-C4'-P energy: -25.838 tors. eta vs tors. theta energy: -52.736 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: 6 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -436.509388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.509388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.509388 (E_RNA) where: Base-Base interactions energy: -299.884 where: short stacking energy: -127.633 Base-Backbone interact. energy: -0.899 local terms energy: -135.727063 where: bonds (distance) C4'-P energy: -27.595 bonds (distance) P-C4' energy: -35.781 flat angles C4'-P-C4' energy: -34.313 flat angles P-C4'-P energy: -9.225 tors. eta vs tors. theta energy: -28.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -380.419232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.419232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.419232 (E_RNA) where: Base-Base interactions energy: -232.945 where: short stacking energy: -104.104 Base-Backbone interact. energy: -2.402 local terms energy: -145.071810 where: bonds (distance) C4'-P energy: -32.167 bonds (distance) P-C4' energy: -35.450 flat angles C4'-P-C4' energy: -34.098 flat angles P-C4'-P energy: -23.888 tors. eta vs tors. theta energy: -19.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -287.311036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.311036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.311036 (E_RNA) where: Base-Base interactions energy: -158.897 where: short stacking energy: -64.932 Base-Backbone interact. energy: -1.587 local terms energy: -126.827914 where: bonds (distance) C4'-P energy: -35.175 bonds (distance) P-C4' energy: -33.319 flat angles C4'-P-C4' energy: -27.578 flat angles P-C4'-P energy: -24.893 tors. eta vs tors. theta energy: -5.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -174.810832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.810832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.810832 (E_RNA) where: Base-Base interactions energy: -70.107 where: short stacking energy: -47.205 Base-Backbone interact. energy: 1.215 local terms energy: -105.918520 where: bonds (distance) C4'-P energy: -35.198 bonds (distance) P-C4' energy: -31.977 flat angles C4'-P-C4' energy: -30.052 flat angles P-C4'-P energy: -12.592 tors. eta vs tors. theta energy: 3.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -170.380242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.380242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.380242 (E_RNA) where: Base-Base interactions energy: -65.903 where: short stacking energy: -54.374 Base-Backbone interact. energy: 2.386 local terms energy: -106.863763 where: bonds (distance) C4'-P energy: -25.950 bonds (distance) P-C4' energy: -28.963 flat angles C4'-P-C4' energy: -24.317 flat angles P-C4'-P energy: -24.255 tors. eta vs tors. theta energy: -3.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -628.404303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.404303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.404303 (E_RNA) where: Base-Base interactions energy: -424.071 where: short stacking energy: -190.962 Base-Backbone interact. energy: -0.637 local terms energy: -203.696294 where: bonds (distance) C4'-P energy: -40.801 bonds (distance) P-C4' energy: -35.431 flat angles C4'-P-C4' energy: -42.341 flat angles P-C4'-P energy: -26.754 tors. eta vs tors. theta energy: -58.370 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: 2, replica: 3 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -643.837674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.837674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.837674 (E_RNA) where: Base-Base interactions energy: -445.509 where: short stacking energy: -186.031 Base-Backbone interact. energy: -1.357 local terms energy: -196.970922 where: bonds (distance) C4'-P energy: -37.701 bonds (distance) P-C4' energy: -33.940 flat angles C4'-P-C4' energy: -43.915 flat angles P-C4'-P energy: -25.473 tors. eta vs tors. theta energy: -55.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -606.034717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.034717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.034717 (E_RNA) where: Base-Base interactions energy: -417.819 where: short stacking energy: -183.621 Base-Backbone interact. energy: -0.129 local terms energy: -188.086855 where: bonds (distance) C4'-P energy: -26.543 bonds (distance) P-C4' energy: -38.683 flat angles C4'-P-C4' energy: -37.587 flat angles P-C4'-P energy: -32.768 tors. eta vs tors. theta energy: -52.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -600.932418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.932418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.932418 (E_RNA) where: Base-Base interactions energy: -420.217 where: short stacking energy: -161.757 Base-Backbone interact. energy: -0.565 local terms energy: -180.150582 where: bonds (distance) C4'-P energy: -36.950 bonds (distance) P-C4' energy: -32.506 flat angles C4'-P-C4' energy: -39.619 flat angles P-C4'-P energy: -24.503 tors. eta vs tors. theta energy: -46.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -571.050187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.050187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.050187 (E_RNA) where: Base-Base interactions energy: -392.811 where: short stacking energy: -167.654 Base-Backbone interact. energy: -1.642 local terms energy: -176.596437 where: bonds (distance) C4'-P energy: -33.639 bonds (distance) P-C4' energy: -39.258 flat angles C4'-P-C4' energy: -34.359 flat angles P-C4'-P energy: -19.778 tors. eta vs tors. theta energy: -49.562 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: 6 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -405.924975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.924975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.924975 (E_RNA) where: Base-Base interactions energy: -254.996 where: short stacking energy: -120.089 Base-Backbone interact. energy: 0.129 local terms energy: -151.058092 where: bonds (distance) C4'-P energy: -32.916 bonds (distance) P-C4' energy: -30.796 flat angles C4'-P-C4' energy: -34.345 flat angles P-C4'-P energy: -26.422 tors. eta vs tors. theta energy: -26.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -372.106593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.106593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.106593 (E_RNA) where: Base-Base interactions energy: -225.868 where: short stacking energy: -118.859 Base-Backbone interact. energy: -1.060 local terms energy: -145.178320 where: bonds (distance) C4'-P energy: -31.398 bonds (distance) P-C4' energy: -39.491 flat angles C4'-P-C4' energy: -32.361 flat angles P-C4'-P energy: -20.180 tors. eta vs tors. theta energy: -21.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -310.070802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.070802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.070802 (E_RNA) where: Base-Base interactions energy: -169.198 where: short stacking energy: -86.717 Base-Backbone interact. energy: -0.656 local terms energy: -140.216863 where: bonds (distance) C4'-P energy: -33.029 bonds (distance) P-C4' energy: -34.069 flat angles C4'-P-C4' energy: -38.745 flat angles P-C4'-P energy: -19.391 tors. eta vs tors. theta energy: -14.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -177.846307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.846307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.846307 (E_RNA) where: Base-Base interactions energy: -73.708 where: short stacking energy: -62.984 Base-Backbone interact. energy: 2.407 local terms energy: -106.545804 where: bonds (distance) C4'-P energy: -24.675 bonds (distance) P-C4' energy: -32.208 flat angles C4'-P-C4' energy: -28.149 flat angles P-C4'-P energy: -21.882 tors. eta vs tors. theta energy: 0.368 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: 4 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -179.262206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.262206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.262206 (E_RNA) where: Base-Base interactions energy: -76.020 where: short stacking energy: -52.973 Base-Backbone interact. energy: -2.768 local terms energy: -100.474690 where: bonds (distance) C4'-P energy: -24.960 bonds (distance) P-C4' energy: -32.649 flat angles C4'-P-C4' energy: -21.931 flat angles P-C4'-P energy: -16.482 tors. eta vs tors. theta energy: -4.453 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: 10 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -623.834692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.834692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.834692 (E_RNA) where: Base-Base interactions energy: -421.441 where: short stacking energy: -189.898 Base-Backbone interact. energy: -0.051 local terms energy: -202.342706 where: bonds (distance) C4'-P energy: -40.862 bonds (distance) P-C4' energy: -40.201 flat angles C4'-P-C4' energy: -37.320 flat angles P-C4'-P energy: -26.922 tors. eta vs tors. theta energy: -57.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -647.297088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.297088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.297088 (E_RNA) where: Base-Base interactions energy: -452.140 where: short stacking energy: -189.837 Base-Backbone interact. energy: -0.722 local terms energy: -194.435084 where: bonds (distance) C4'-P energy: -32.855 bonds (distance) P-C4' energy: -37.035 flat angles C4'-P-C4' energy: -43.834 flat angles P-C4'-P energy: -21.618 tors. eta vs tors. theta energy: -59.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -596.585779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.585779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.585779 (E_RNA) where: Base-Base interactions energy: -405.501 where: short stacking energy: -181.783 Base-Backbone interact. energy: -0.289 local terms energy: -190.795155 where: bonds (distance) C4'-P energy: -41.599 bonds (distance) P-C4' energy: -34.277 flat angles C4'-P-C4' energy: -37.019 flat angles P-C4'-P energy: -28.772 tors. eta vs tors. theta energy: -49.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -574.837607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.837607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.837607 (E_RNA) where: Base-Base interactions energy: -395.390 where: short stacking energy: -171.846 Base-Backbone interact. energy: -0.053 local terms energy: -179.394665 where: bonds (distance) C4'-P energy: -40.952 bonds (distance) P-C4' energy: -30.860 flat angles C4'-P-C4' energy: -35.500 flat angles P-C4'-P energy: -25.309 tors. eta vs tors. theta energy: -46.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -568.034491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.034491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.034491 (E_RNA) where: Base-Base interactions energy: -386.801 where: short stacking energy: -156.532 Base-Backbone interact. energy: -0.719 local terms energy: -180.514584 where: bonds (distance) C4'-P energy: -37.615 bonds (distance) P-C4' energy: -33.106 flat angles C4'-P-C4' energy: -39.830 flat angles P-C4'-P energy: -23.257 tors. eta vs tors. theta energy: -46.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -466.854732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.854732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.854732 (E_RNA) where: Base-Base interactions energy: -322.875 where: short stacking energy: -142.877 Base-Backbone interact. energy: -0.552 local terms energy: -143.426874 where: bonds (distance) C4'-P energy: -32.484 bonds (distance) P-C4' energy: -31.769 flat angles C4'-P-C4' energy: -34.192 flat angles P-C4'-P energy: -17.428 tors. eta vs tors. theta energy: -27.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -372.590973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.590973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.590973 (E_RNA) where: Base-Base interactions energy: -233.345 where: short stacking energy: -116.330 Base-Backbone interact. energy: -0.371 local terms energy: -138.874649 where: bonds (distance) C4'-P energy: -36.816 bonds (distance) P-C4' energy: -33.367 flat angles C4'-P-C4' energy: -28.831 flat angles P-C4'-P energy: -16.065 tors. eta vs tors. theta energy: -23.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -328.248252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.248252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.248252 (E_RNA) where: Base-Base interactions energy: -194.147 where: short stacking energy: -97.877 Base-Backbone interact. energy: -0.213 local terms energy: -133.888878 where: bonds (distance) C4'-P energy: -33.597 bonds (distance) P-C4' energy: -32.903 flat angles C4'-P-C4' energy: -29.776 flat angles P-C4'-P energy: -18.517 tors. eta vs tors. theta energy: -19.096 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: 1 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -183.025769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.025769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.025769 (E_RNA) where: Base-Base interactions energy: -73.720 where: short stacking energy: -68.320 Base-Backbone interact. energy: -0.504 local terms energy: -108.801257 where: bonds (distance) C4'-P energy: -31.287 bonds (distance) P-C4' energy: -28.708 flat angles C4'-P-C4' energy: -26.504 flat angles P-C4'-P energy: -19.546 tors. eta vs tors. theta energy: -2.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -178.141819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.141819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.141819 (E_RNA) where: Base-Base interactions energy: -72.357 where: short stacking energy: -58.180 Base-Backbone interact. energy: -0.550 local terms energy: -105.234833 where: bonds (distance) C4'-P energy: -34.056 bonds (distance) P-C4' energy: -28.172 flat angles C4'-P-C4' energy: -27.981 flat angles P-C4'-P energy: -16.706 tors. eta vs tors. theta energy: 1.680 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: 1, replica: 3 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -653.729663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.729663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.729663 (E_RNA) where: Base-Base interactions energy: -456.049 where: short stacking energy: -198.133 Base-Backbone interact. energy: -1.315 local terms energy: -196.365044 where: bonds (distance) C4'-P energy: -33.138 bonds (distance) P-C4' energy: -31.506 flat angles C4'-P-C4' energy: -40.388 flat angles P-C4'-P energy: -30.170 tors. eta vs tors. theta energy: -61.163 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: 10 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -619.511453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.511453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.511453 (E_RNA) where: Base-Base interactions energy: -437.347 where: short stacking energy: -193.737 Base-Backbone interact. energy: -0.703 local terms energy: -181.460870 where: bonds (distance) C4'-P energy: -24.068 bonds (distance) P-C4' energy: -31.621 flat angles C4'-P-C4' energy: -39.033 flat angles P-C4'-P energy: -27.764 tors. eta vs tors. theta energy: -58.975 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: 7 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -594.201470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.201470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.201470 (E_RNA) where: Base-Base interactions energy: -404.537 where: short stacking energy: -175.091 Base-Backbone interact. energy: -0.153 local terms energy: -189.512048 where: bonds (distance) C4'-P energy: -34.531 bonds (distance) P-C4' energy: -36.552 flat angles C4'-P-C4' energy: -40.590 flat angles P-C4'-P energy: -25.439 tors. eta vs tors. theta energy: -52.400 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: 5 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -556.412439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.412439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.412439 (E_RNA) where: Base-Base interactions energy: -378.841 where: short stacking energy: -160.408 Base-Backbone interact. energy: 0.447 local terms energy: -178.018777 where: bonds (distance) C4'-P energy: -33.507 bonds (distance) P-C4' energy: -44.494 flat angles C4'-P-C4' energy: -36.166 flat angles P-C4'-P energy: -23.271 tors. eta vs tors. theta energy: -40.580 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: 5, replica: 2 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -593.100418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.100418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.100418 (E_RNA) where: Base-Base interactions energy: -428.493 where: short stacking energy: -175.686 Base-Backbone interact. energy: -1.502 local terms energy: -163.105732 where: bonds (distance) C4'-P energy: -27.673 bonds (distance) P-C4' energy: -34.554 flat angles C4'-P-C4' energy: -33.435 flat angles P-C4'-P energy: -15.470 tors. eta vs tors. theta energy: -51.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -492.232121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.232121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.232121 (E_RNA) where: Base-Base interactions energy: -339.892 where: short stacking energy: -144.698 Base-Backbone interact. energy: -1.233 local terms energy: -151.106612 where: bonds (distance) C4'-P energy: -32.081 bonds (distance) P-C4' energy: -30.962 flat angles C4'-P-C4' energy: -34.908 flat angles P-C4'-P energy: -21.038 tors. eta vs tors. theta energy: -32.118 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: 7, replica: 8 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -384.805157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.805157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.805157 (E_RNA) where: Base-Base interactions energy: -229.503 where: short stacking energy: -115.053 Base-Backbone interact. energy: -1.007 local terms energy: -154.294664 where: bonds (distance) C4'-P energy: -32.422 bonds (distance) P-C4' energy: -34.586 flat angles C4'-P-C4' energy: -37.786 flat angles P-C4'-P energy: -24.864 tors. eta vs tors. theta energy: -24.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -319.296516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.296516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.296516 (E_RNA) where: Base-Base interactions energy: -192.160 where: short stacking energy: -81.418 Base-Backbone interact. energy: 5.160 local terms energy: -132.296290 where: bonds (distance) C4'-P energy: -28.670 bonds (distance) P-C4' energy: -34.027 flat angles C4'-P-C4' energy: -29.739 flat angles P-C4'-P energy: -24.396 tors. eta vs tors. theta energy: -15.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -190.738910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.738910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.738910 (E_RNA) where: Base-Base interactions energy: -78.545 where: short stacking energy: -70.124 Base-Backbone interact. energy: -1.111 local terms energy: -111.082922 where: bonds (distance) C4'-P energy: -34.527 bonds (distance) P-C4' energy: -25.248 flat angles C4'-P-C4' energy: -22.148 flat angles P-C4'-P energy: -19.785 tors. eta vs tors. theta energy: -9.375 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: 1 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -162.332860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.332860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.332860 (E_RNA) where: Base-Base interactions energy: -53.185 where: short stacking energy: -41.334 Base-Backbone interact. energy: -1.048 local terms energy: -108.098938 where: bonds (distance) C4'-P energy: -35.976 bonds (distance) P-C4' energy: -28.413 flat angles C4'-P-C4' energy: -26.174 flat angles P-C4'-P energy: -24.827 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: 3 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -648.562421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.562421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.562421 (E_RNA) where: Base-Base interactions energy: -448.822 where: short stacking energy: -182.114 Base-Backbone interact. energy: -1.534 local terms energy: -198.206669 where: bonds (distance) C4'-P energy: -34.347 bonds (distance) P-C4' energy: -40.944 flat angles C4'-P-C4' energy: -37.155 flat angles P-C4'-P energy: -27.367 tors. eta vs tors. theta energy: -58.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -600.812394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.812394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.812394 (E_RNA) where: Base-Base interactions energy: -400.371 where: short stacking energy: -173.187 Base-Backbone interact. energy: -0.252 local terms energy: -200.189654 where: bonds (distance) C4'-P energy: -36.117 bonds (distance) P-C4' energy: -40.240 flat angles C4'-P-C4' energy: -40.169 flat angles P-C4'-P energy: -28.784 tors. eta vs tors. theta energy: -54.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -606.358636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.358636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.358636 (E_RNA) where: Base-Base interactions energy: -407.314 where: short stacking energy: -193.058 Base-Backbone interact. energy: -0.050 local terms energy: -198.994885 where: bonds (distance) C4'-P energy: -34.266 bonds (distance) P-C4' energy: -40.041 flat angles C4'-P-C4' energy: -42.860 flat angles P-C4'-P energy: -28.122 tors. eta vs tors. theta energy: -53.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -585.532623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.532623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.532623 (E_RNA) where: Base-Base interactions energy: -404.880 where: short stacking energy: -161.854 Base-Backbone interact. energy: -0.329 local terms energy: -180.323924 where: bonds (distance) C4'-P energy: -40.416 bonds (distance) P-C4' energy: -30.665 flat angles C4'-P-C4' energy: -39.344 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -47.115 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: 2 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -572.229385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.229385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.229385 (E_RNA) where: Base-Base interactions energy: -389.391 where: short stacking energy: -158.529 Base-Backbone interact. energy: -1.699 local terms energy: -181.139987 where: bonds (distance) C4'-P energy: -36.042 bonds (distance) P-C4' energy: -33.196 flat angles C4'-P-C4' energy: -39.272 flat angles P-C4'-P energy: -19.040 tors. eta vs tors. theta energy: -53.590 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: 6 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -482.221683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.221683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.221683 (E_RNA) where: Base-Base interactions energy: -328.832 where: short stacking energy: -135.131 Base-Backbone interact. energy: -1.135 local terms energy: -152.254586 where: bonds (distance) C4'-P energy: -32.317 bonds (distance) P-C4' energy: -37.353 flat angles C4'-P-C4' energy: -32.859 flat angles P-C4'-P energy: -23.110 tors. eta vs tors. theta energy: -26.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -377.312671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.312671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.312671 (E_RNA) where: Base-Base interactions energy: -232.592 where: short stacking energy: -106.751 Base-Backbone interact. energy: -0.630 local terms energy: -144.090756 where: bonds (distance) C4'-P energy: -35.975 bonds (distance) P-C4' energy: -41.325 flat angles C4'-P-C4' energy: -35.320 flat angles P-C4'-P energy: -13.532 tors. eta vs tors. theta energy: -17.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -325.278397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.278397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.278397 (E_RNA) where: Base-Base interactions energy: -183.377 where: short stacking energy: -101.385 Base-Backbone interact. energy: -0.814 local terms energy: -141.087753 where: bonds (distance) C4'-P energy: -35.162 bonds (distance) P-C4' energy: -34.061 flat angles C4'-P-C4' energy: -31.387 flat angles P-C4'-P energy: -25.384 tors. eta vs tors. theta energy: -15.094 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: 4 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -182.546604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.546604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.546604 (E_RNA) where: Base-Base interactions energy: -60.670 where: short stacking energy: -57.445 Base-Backbone interact. energy: 0.373 local terms energy: -122.249848 where: bonds (distance) C4'-P energy: -30.081 bonds (distance) P-C4' energy: -41.695 flat angles C4'-P-C4' energy: -31.747 flat angles P-C4'-P energy: -20.069 tors. eta vs tors. theta energy: 1.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -180.704910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.704910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.704910 (E_RNA) where: Base-Base interactions energy: -64.433 where: short stacking energy: -55.466 Base-Backbone interact. energy: -0.106 local terms energy: -116.165999 where: bonds (distance) C4'-P energy: -35.589 bonds (distance) P-C4' energy: -32.273 flat angles C4'-P-C4' energy: -25.223 flat angles P-C4'-P energy: -21.465 tors. eta vs tors. theta energy: -1.617 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: 3 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -661.494024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.494024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.494024 (E_RNA) where: Base-Base interactions energy: -451.224 where: short stacking energy: -194.796 Base-Backbone interact. energy: -0.293 local terms energy: -209.976988 where: bonds (distance) C4'-P energy: -38.925 bonds (distance) P-C4' energy: -37.895 flat angles C4'-P-C4' energy: -43.972 flat angles P-C4'-P energy: -29.394 tors. eta vs tors. theta energy: -59.791 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: 2, replica: 7 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -597.255124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.255124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.255124 (E_RNA) where: Base-Base interactions energy: -405.109 where: short stacking energy: -181.615 Base-Backbone interact. energy: 0.000 local terms energy: -192.146392 where: bonds (distance) C4'-P energy: -31.689 bonds (distance) P-C4' energy: -33.207 flat angles C4'-P-C4' energy: -41.557 flat angles P-C4'-P energy: -28.643 tors. eta vs tors. theta energy: -57.052 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: 10 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -605.444637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.444637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.444637 (E_RNA) where: Base-Base interactions energy: -410.771 where: short stacking energy: -183.233 Base-Backbone interact. energy: -0.240 local terms energy: -194.433373 where: bonds (distance) C4'-P energy: -30.460 bonds (distance) P-C4' energy: -34.658 flat angles C4'-P-C4' energy: -43.500 flat angles P-C4'-P energy: -34.536 tors. eta vs tors. theta energy: -51.280 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: 5 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -584.680703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.680703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.680703 (E_RNA) where: Base-Base interactions energy: -401.461 where: short stacking energy: -166.986 Base-Backbone interact. energy: -0.895 local terms energy: -182.323954 where: bonds (distance) C4'-P energy: -35.539 bonds (distance) P-C4' energy: -35.112 flat angles C4'-P-C4' energy: -32.520 flat angles P-C4'-P energy: -24.227 tors. eta vs tors. theta energy: -54.926 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: 2 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -560.684784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.684784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.684784 (E_RNA) where: Base-Base interactions energy: -387.559 where: short stacking energy: -153.234 Base-Backbone interact. energy: 0.116 local terms energy: -173.241730 where: bonds (distance) C4'-P energy: -26.116 bonds (distance) P-C4' energy: -30.046 flat angles C4'-P-C4' energy: -37.463 flat angles P-C4'-P energy: -28.039 tors. eta vs tors. theta energy: -51.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -470.607988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.607988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.607988 (E_RNA) where: Base-Base interactions energy: -322.324 where: short stacking energy: -118.936 Base-Backbone interact. energy: -0.066 local terms energy: -148.217960 where: bonds (distance) C4'-P energy: -35.032 bonds (distance) P-C4' energy: -39.054 flat angles C4'-P-C4' energy: -30.701 flat angles P-C4'-P energy: -13.659 tors. eta vs tors. theta energy: -29.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -333.414128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.414128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.414128 (E_RNA) where: Base-Base interactions energy: -176.999 where: short stacking energy: -95.832 Base-Backbone interact. energy: -0.581 local terms energy: -155.834091 where: bonds (distance) C4'-P energy: -36.663 bonds (distance) P-C4' energy: -39.598 flat angles C4'-P-C4' energy: -34.657 flat angles P-C4'-P energy: -29.718 tors. eta vs tors. theta energy: -15.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -362.131986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.131986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.131986 (E_RNA) where: Base-Base interactions energy: -226.219 where: short stacking energy: -116.429 Base-Backbone interact. energy: 1.007 local terms energy: -136.920302 where: bonds (distance) C4'-P energy: -28.828 bonds (distance) P-C4' energy: -25.663 flat angles C4'-P-C4' energy: -39.322 flat angles P-C4'-P energy: -14.425 tors. eta vs tors. theta energy: -28.681 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: 9, replica: 4 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -184.476727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.476727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.476727 (E_RNA) where: Base-Base interactions energy: -77.092 where: short stacking energy: -61.769 Base-Backbone interact. energy: -2.275 local terms energy: -105.109629 where: bonds (distance) C4'-P energy: -24.439 bonds (distance) P-C4' energy: -30.449 flat angles C4'-P-C4' energy: -32.103 flat angles P-C4'-P energy: -16.146 tors. eta vs tors. theta energy: -1.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -178.586509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.586509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.586509 (E_RNA) where: Base-Base interactions energy: -62.511 where: short stacking energy: -59.147 Base-Backbone interact. energy: 1.002 local terms energy: -117.077604 where: bonds (distance) C4'-P energy: -35.901 bonds (distance) P-C4' energy: -32.837 flat angles C4'-P-C4' energy: -34.991 flat angles P-C4'-P energy: -21.658 tors. eta vs tors. theta energy: 8.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -666.216619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.216619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.216619 (E_RNA) where: Base-Base interactions energy: -453.246 where: short stacking energy: -199.274 Base-Backbone interact. energy: -0.780 local terms energy: -212.190814 where: bonds (distance) C4'-P energy: -37.535 bonds (distance) P-C4' energy: -40.533 flat angles C4'-P-C4' energy: -45.597 flat angles P-C4'-P energy: -34.455 tors. eta vs tors. theta energy: -54.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -618.182309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.182309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.182309 (E_RNA) where: Base-Base interactions energy: -405.179 where: short stacking energy: -194.798 Base-Backbone interact. energy: 0.387 local terms energy: -213.390317 where: bonds (distance) C4'-P energy: -42.564 bonds (distance) P-C4' energy: -40.308 flat angles C4'-P-C4' energy: -40.949 flat angles P-C4'-P energy: -29.458 tors. eta vs tors. theta energy: -60.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -592.482847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.482847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.482847 (E_RNA) where: Base-Base interactions energy: -409.156 where: short stacking energy: -171.814 Base-Backbone interact. energy: -0.222 local terms energy: -183.104319 where: bonds (distance) C4'-P energy: -32.493 bonds (distance) P-C4' energy: -37.923 flat angles C4'-P-C4' energy: -40.159 flat angles P-C4'-P energy: -25.741 tors. eta vs tors. theta energy: -46.788 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: 4, replica: 2 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -590.241824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.241824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.241824 (E_RNA) where: Base-Base interactions energy: -391.334 where: short stacking energy: -160.863 Base-Backbone interact. energy: 0.863 local terms energy: -199.770734 where: bonds (distance) C4'-P energy: -37.766 bonds (distance) P-C4' energy: -42.202 flat angles C4'-P-C4' energy: -37.563 flat angles P-C4'-P energy: -28.474 tors. eta vs tors. theta energy: -53.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -554.739931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.739931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.739931 (E_RNA) where: Base-Base interactions energy: -382.710 where: short stacking energy: -156.898 Base-Backbone interact. energy: 1.104 local terms energy: -173.134174 where: bonds (distance) C4'-P energy: -34.041 bonds (distance) P-C4' energy: -34.182 flat angles C4'-P-C4' energy: -31.029 flat angles P-C4'-P energy: -20.920 tors. eta vs tors. theta energy: -52.963 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: 6 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -493.645197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.645197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.645197 (E_RNA) where: Base-Base interactions energy: -329.889 where: short stacking energy: -137.153 Base-Backbone interact. energy: -0.163 local terms energy: -163.593491 where: bonds (distance) C4'-P energy: -34.285 bonds (distance) P-C4' energy: -32.161 flat angles C4'-P-C4' energy: -38.285 flat angles P-C4'-P energy: -28.016 tors. eta vs tors. theta energy: -30.847 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: 9 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -345.978452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.978452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.978452 (E_RNA) where: Base-Base interactions energy: -197.868 where: short stacking energy: -100.147 Base-Backbone interact. energy: 1.182 local terms energy: -149.292690 where: bonds (distance) C4'-P energy: -38.638 bonds (distance) P-C4' energy: -34.388 flat angles C4'-P-C4' energy: -34.140 flat angles P-C4'-P energy: -22.655 tors. eta vs tors. theta energy: -19.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -342.536992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.536992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.536992 (E_RNA) where: Base-Base interactions energy: -210.787 where: short stacking energy: -95.121 Base-Backbone interact. energy: 1.089 local terms energy: -132.839339 where: bonds (distance) C4'-P energy: -28.881 bonds (distance) P-C4' energy: -27.955 flat angles C4'-P-C4' energy: -35.773 flat angles P-C4'-P energy: -21.713 tors. eta vs tors. theta energy: -18.517 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: 4 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -184.001466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.001466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.001466 (E_RNA) where: Base-Base interactions energy: -67.185 where: short stacking energy: -68.257 Base-Backbone interact. energy: 2.352 local terms energy: -119.168844 where: bonds (distance) C4'-P energy: -26.958 bonds (distance) P-C4' energy: -31.957 flat angles C4'-P-C4' energy: -33.337 flat angles P-C4'-P energy: -24.609 tors. eta vs tors. theta energy: -2.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -176.333890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.333890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.333890 (E_RNA) where: Base-Base interactions energy: -58.339 where: short stacking energy: -47.063 Base-Backbone interact. energy: -0.820 local terms energy: -117.175113 where: bonds (distance) C4'-P energy: -27.412 bonds (distance) P-C4' energy: -32.408 flat angles C4'-P-C4' energy: -31.096 flat angles P-C4'-P energy: -19.959 tors. eta vs tors. theta energy: -6.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -677.025907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.025907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.025907 (E_RNA) where: Base-Base interactions energy: -474.535 where: short stacking energy: -203.127 Base-Backbone interact. energy: -0.703 local terms energy: -201.787744 where: bonds (distance) C4'-P energy: -36.786 bonds (distance) P-C4' energy: -33.767 flat angles C4'-P-C4' energy: -40.573 flat angles P-C4'-P energy: -29.523 tors. eta vs tors. theta energy: -61.139 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: 10 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -624.004661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.004661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.004661 (E_RNA) where: Base-Base interactions energy: -425.765 where: short stacking energy: -179.892 Base-Backbone interact. energy: -0.992 local terms energy: -197.247980 where: bonds (distance) C4'-P energy: -34.376 bonds (distance) P-C4' energy: -39.752 flat angles C4'-P-C4' energy: -41.028 flat angles P-C4'-P energy: -27.902 tors. eta vs tors. theta energy: -54.190 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: 7 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -598.763615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.763615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.763615 (E_RNA) where: Base-Base interactions energy: -404.882 where: short stacking energy: -179.970 Base-Backbone interact. energy: -0.310 local terms energy: -193.571229 where: bonds (distance) C4'-P energy: -30.663 bonds (distance) P-C4' energy: -39.246 flat angles C4'-P-C4' energy: -42.598 flat angles P-C4'-P energy: -27.689 tors. eta vs tors. theta energy: -53.375 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: 2 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -592.538587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.538587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.538587 (E_RNA) where: Base-Base interactions energy: -400.891 where: short stacking energy: -167.190 Base-Backbone interact. energy: -0.211 local terms energy: -191.436697 where: bonds (distance) C4'-P energy: -37.497 bonds (distance) P-C4' energy: -31.898 flat angles C4'-P-C4' energy: -43.926 flat angles P-C4'-P energy: -24.818 tors. eta vs tors. theta energy: -53.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -559.259573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.259573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.259573 (E_RNA) where: Base-Base interactions energy: -379.065 where: short stacking energy: -157.373 Base-Backbone interact. energy: -0.272 local terms energy: -179.923400 where: bonds (distance) C4'-P energy: -37.571 bonds (distance) P-C4' energy: -36.449 flat angles C4'-P-C4' energy: -35.267 flat angles P-C4'-P energy: -23.973 tors. eta vs tors. theta energy: -46.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -488.121792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.121792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.121792 (E_RNA) where: Base-Base interactions energy: -323.178 where: short stacking energy: -138.725 Base-Backbone interact. energy: -1.350 local terms energy: -163.593236 where: bonds (distance) C4'-P energy: -27.719 bonds (distance) P-C4' energy: -36.793 flat angles C4'-P-C4' energy: -35.643 flat angles P-C4'-P energy: -23.494 tors. eta vs tors. theta energy: -39.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -370.952940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.952940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.952940 (E_RNA) where: Base-Base interactions energy: -223.753 where: short stacking energy: -116.431 Base-Backbone interact. energy: 0.939 local terms energy: -148.138356 where: bonds (distance) C4'-P energy: -32.020 bonds (distance) P-C4' energy: -28.810 flat angles C4'-P-C4' energy: -33.740 flat angles P-C4'-P energy: -29.311 tors. eta vs tors. theta energy: -24.258 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: 456 Temperature: 1.250000 Total energy: -336.218985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.218985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.218985 (E_RNA) where: Base-Base interactions energy: -212.889 where: short stacking energy: -102.662 Base-Backbone interact. energy: 0.455 local terms energy: -123.784864 where: bonds (distance) C4'-P energy: -28.572 bonds (distance) P-C4' energy: -31.474 flat angles C4'-P-C4' energy: -27.357 flat angles P-C4'-P energy: -20.909 tors. eta vs tors. theta energy: -15.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -177.237153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.237153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.237153 (E_RNA) where: Base-Base interactions energy: -86.452 where: short stacking energy: -56.886 Base-Backbone interact. energy: -0.754 local terms energy: -90.031477 where: bonds (distance) C4'-P energy: -31.827 bonds (distance) P-C4' energy: -29.840 flat angles C4'-P-C4' energy: -20.406 flat angles P-C4'-P energy: -9.400 tors. eta vs tors. theta energy: 1.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -177.333461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.333461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.333461 (E_RNA) where: Base-Base interactions energy: -56.947 where: short stacking energy: -43.795 Base-Backbone interact. energy: -1.284 local terms energy: -119.102274 where: bonds (distance) C4'-P energy: -29.441 bonds (distance) P-C4' energy: -37.776 flat angles C4'-P-C4' energy: -30.931 flat angles P-C4'-P energy: -20.992 tors. eta vs tors. theta energy: 0.037 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: 3 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -654.625106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.625106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.625106 (E_RNA) where: Base-Base interactions energy: -453.981 where: short stacking energy: -180.736 Base-Backbone interact. energy: -2.148 local terms energy: -198.495769 where: bonds (distance) C4'-P energy: -33.410 bonds (distance) P-C4' energy: -42.997 flat angles C4'-P-C4' energy: -38.819 flat angles P-C4'-P energy: -27.329 tors. eta vs tors. theta energy: -55.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -625.593565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.593565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.593565 (E_RNA) where: Base-Base interactions energy: -423.422 where: short stacking energy: -185.371 Base-Backbone interact. energy: -1.849 local terms energy: -200.322178 where: bonds (distance) C4'-P energy: -36.191 bonds (distance) P-C4' energy: -36.688 flat angles C4'-P-C4' energy: -43.902 flat angles P-C4'-P energy: -26.963 tors. eta vs tors. theta energy: -56.579 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: 7 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -594.873447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.873447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.873447 (E_RNA) where: Base-Base interactions energy: -410.101 where: short stacking energy: -180.094 Base-Backbone interact. energy: -0.287 local terms energy: -184.485347 where: bonds (distance) C4'-P energy: -33.589 bonds (distance) P-C4' energy: -36.773 flat angles C4'-P-C4' energy: -42.572 flat angles P-C4'-P energy: -24.154 tors. eta vs tors. theta energy: -47.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -581.524367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.524367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.524367 (E_RNA) where: Base-Base interactions energy: -399.443 where: short stacking energy: -170.952 Base-Backbone interact. energy: -0.378 local terms energy: -181.703496 where: bonds (distance) C4'-P energy: -34.103 bonds (distance) P-C4' energy: -36.103 flat angles C4'-P-C4' energy: -33.499 flat angles P-C4'-P energy: -26.301 tors. eta vs tors. theta energy: -51.697 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: 2 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -577.638565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.638565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.638565 (E_RNA) where: Base-Base interactions energy: -380.106 where: short stacking energy: -165.973 Base-Backbone interact. energy: -0.393 local terms energy: -197.139826 where: bonds (distance) C4'-P energy: -34.274 bonds (distance) P-C4' energy: -36.025 flat angles C4'-P-C4' energy: -42.635 flat angles P-C4'-P energy: -28.881 tors. eta vs tors. theta energy: -55.325 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: 6 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -472.414532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.414532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.414532 (E_RNA) where: Base-Base interactions energy: -312.306 where: short stacking energy: -143.066 Base-Backbone interact. energy: -0.461 local terms energy: -159.646969 where: bonds (distance) C4'-P energy: -29.851 bonds (distance) P-C4' energy: -35.738 flat angles C4'-P-C4' energy: -37.020 flat angles P-C4'-P energy: -20.784 tors. eta vs tors. theta energy: -36.253 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: 8 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -376.633060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.633060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.633060 (E_RNA) where: Base-Base interactions energy: -240.642 where: short stacking energy: -117.351 Base-Backbone interact. energy: -0.399 local terms energy: -135.592748 where: bonds (distance) C4'-P energy: -29.161 bonds (distance) P-C4' energy: -35.995 flat angles C4'-P-C4' energy: -30.545 flat angles P-C4'-P energy: -20.340 tors. eta vs tors. theta energy: -19.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -324.710756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.710756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.710756 (E_RNA) where: Base-Base interactions energy: -189.204 where: short stacking energy: -105.483 Base-Backbone interact. energy: 0.523 local terms energy: -136.029360 where: bonds (distance) C4'-P energy: -29.813 bonds (distance) P-C4' energy: -32.712 flat angles C4'-P-C4' energy: -31.011 flat angles P-C4'-P energy: -16.360 tors. eta vs tors. theta energy: -26.134 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: 4 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -190.895315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.895315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.895315 (E_RNA) where: Base-Base interactions energy: -77.636 where: short stacking energy: -51.462 Base-Backbone interact. energy: 1.274 local terms energy: -114.532958 where: bonds (distance) C4'-P energy: -28.911 bonds (distance) P-C4' energy: -34.493 flat angles C4'-P-C4' energy: -29.877 flat angles P-C4'-P energy: -25.397 tors. eta vs tors. theta energy: 4.145 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: 10, replica: 1 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -155.773913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.773913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.773913 (E_RNA) where: Base-Base interactions energy: -57.216 where: short stacking energy: -40.831 Base-Backbone interact. energy: -1.020 local terms energy: -97.538046 where: bonds (distance) C4'-P energy: -33.162 bonds (distance) P-C4' energy: -25.820 flat angles C4'-P-C4' energy: -32.959 flat angles P-C4'-P energy: -14.866 tors. eta vs tors. theta energy: 9.269 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: 10 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -611.007397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.007397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.007397 (E_RNA) where: Base-Base interactions energy: -416.519 where: short stacking energy: -183.001 Base-Backbone interact. energy: -0.213 local terms energy: -194.275305 where: bonds (distance) C4'-P energy: -36.259 bonds (distance) P-C4' energy: -39.990 flat angles C4'-P-C4' energy: -43.163 flat angles P-C4'-P energy: -23.592 tors. eta vs tors. theta energy: -51.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -613.215334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.215334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.215334 (E_RNA) where: Base-Base interactions energy: -425.235 where: short stacking energy: -168.732 Base-Backbone interact. energy: -2.076 local terms energy: -185.904791 where: bonds (distance) C4'-P energy: -35.972 bonds (distance) P-C4' energy: -34.104 flat angles C4'-P-C4' energy: -38.753 flat angles P-C4'-P energy: -27.300 tors. eta vs tors. theta energy: -49.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -591.414769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.414769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.414769 (E_RNA) where: Base-Base interactions energy: -397.808 where: short stacking energy: -174.609 Base-Backbone interact. energy: -0.067 local terms energy: -193.539850 where: bonds (distance) C4'-P energy: -44.725 bonds (distance) P-C4' energy: -32.748 flat angles C4'-P-C4' energy: -44.699 flat angles P-C4'-P energy: -24.787 tors. eta vs tors. theta energy: -46.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -578.661300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.661300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.661300 (E_RNA) where: Base-Base interactions energy: -393.996 where: short stacking energy: -186.117 Base-Backbone interact. energy: -0.169 local terms energy: -184.495857 where: bonds (distance) C4'-P energy: -31.655 bonds (distance) P-C4' energy: -39.819 flat angles C4'-P-C4' energy: -33.554 flat angles P-C4'-P energy: -23.078 tors. eta vs tors. theta energy: -56.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -575.902856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.902856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.902856 (E_RNA) where: Base-Base interactions energy: -380.811 where: short stacking energy: -162.687 Base-Backbone interact. energy: -1.373 local terms energy: -193.718798 where: bonds (distance) C4'-P energy: -36.291 bonds (distance) P-C4' energy: -35.938 flat angles C4'-P-C4' energy: -40.953 flat angles P-C4'-P energy: -30.554 tors. eta vs tors. theta energy: -49.982 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: 6 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -467.290182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.290182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.290182 (E_RNA) where: Base-Base interactions energy: -317.525 where: short stacking energy: -126.947 Base-Backbone interact. energy: -1.986 local terms energy: -147.778986 where: bonds (distance) C4'-P energy: -24.620 bonds (distance) P-C4' energy: -33.158 flat angles C4'-P-C4' energy: -39.737 flat angles P-C4'-P energy: -19.684 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: 7, replica: 8 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -420.356039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.356039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.356039 (E_RNA) where: Base-Base interactions energy: -273.880 where: short stacking energy: -143.767 Base-Backbone interact. energy: 1.153 local terms energy: -147.628892 where: bonds (distance) C4'-P energy: -33.878 bonds (distance) P-C4' energy: -29.508 flat angles C4'-P-C4' energy: -36.486 flat angles P-C4'-P energy: -11.611 tors. eta vs tors. theta energy: -36.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -345.000113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.000113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.000113 (E_RNA) where: Base-Base interactions energy: -219.093 where: short stacking energy: -97.301 Base-Backbone interact. energy: -0.362 local terms energy: -125.544720 where: bonds (distance) C4'-P energy: -32.603 bonds (distance) P-C4' energy: -24.714 flat angles C4'-P-C4' energy: -30.125 flat angles P-C4'-P energy: -21.678 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: 9, replica: 1 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -191.770737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.770737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.770737 (E_RNA) where: Base-Base interactions energy: -78.681 where: short stacking energy: -61.177 Base-Backbone interact. energy: 1.332 local terms energy: -114.422614 where: bonds (distance) C4'-P energy: -37.757 bonds (distance) P-C4' energy: -27.872 flat angles C4'-P-C4' energy: -26.271 flat angles P-C4'-P energy: -16.914 tors. eta vs tors. theta energy: -5.608 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: 4 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -172.585383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.585383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.585383 (E_RNA) where: Base-Base interactions energy: -60.058 where: short stacking energy: -45.876 Base-Backbone interact. energy: -1.981 local terms energy: -110.546270 where: bonds (distance) C4'-P energy: -30.129 bonds (distance) P-C4' energy: -33.823 flat angles C4'-P-C4' energy: -27.183 flat angles P-C4'-P energy: -20.052 tors. eta vs tors. theta energy: 0.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -618.533619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.533619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.533619 (E_RNA) where: Base-Base interactions energy: -430.218 where: short stacking energy: -171.571 Base-Backbone interact. energy: -0.373 local terms energy: -187.941799 where: bonds (distance) C4'-P energy: -43.673 bonds (distance) P-C4' energy: -37.390 flat angles C4'-P-C4' energy: -38.264 flat angles P-C4'-P energy: -21.115 tors. eta vs tors. theta energy: -47.499 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: 5 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -605.836938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.836938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.836938 (E_RNA) where: Base-Base interactions energy: -417.478 where: short stacking energy: -174.353 Base-Backbone interact. energy: 0.893 local terms energy: -189.252569 where: bonds (distance) C4'-P energy: -30.883 bonds (distance) P-C4' energy: -35.132 flat angles C4'-P-C4' energy: -43.356 flat angles P-C4'-P energy: -23.980 tors. eta vs tors. theta energy: -55.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -585.335068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.335068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.335068 (E_RNA) where: Base-Base interactions energy: -410.174 where: short stacking energy: -159.249 Base-Backbone interact. energy: -0.110 local terms energy: -175.050358 where: bonds (distance) C4'-P energy: -29.088 bonds (distance) P-C4' energy: -42.323 flat angles C4'-P-C4' energy: -41.865 flat angles P-C4'-P energy: -20.770 tors. eta vs tors. theta energy: -41.004 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: 2 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -563.053037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.053037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.053037 (E_RNA) where: Base-Base interactions energy: -390.631 where: short stacking energy: -155.020 Base-Backbone interact. energy: -0.199 local terms energy: -172.222453 where: bonds (distance) C4'-P energy: -31.569 bonds (distance) P-C4' energy: -34.092 flat angles C4'-P-C4' energy: -35.156 flat angles P-C4'-P energy: -23.585 tors. eta vs tors. theta energy: -47.820 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: 459 Temperature: 1.100000 Total energy: -547.240522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.240522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.240522 (E_RNA) where: Base-Base interactions energy: -391.596 where: short stacking energy: -170.496 Base-Backbone interact. energy: 0.617 local terms energy: -156.261691 where: bonds (distance) C4'-P energy: -34.211 bonds (distance) P-C4' energy: -22.284 flat angles C4'-P-C4' energy: -31.076 flat angles P-C4'-P energy: -21.041 tors. eta vs tors. theta energy: -47.650 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: 6 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -456.810730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.810730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.810730 (E_RNA) where: Base-Base interactions energy: -304.563 where: short stacking energy: -124.927 Base-Backbone interact. energy: 0.422 local terms energy: -152.669466 where: bonds (distance) C4'-P energy: -32.855 bonds (distance) P-C4' energy: -40.875 flat angles C4'-P-C4' energy: -34.074 flat angles P-C4'-P energy: -18.734 tors. eta vs tors. theta energy: -26.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -414.123618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.123618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.123618 (E_RNA) where: Base-Base interactions energy: -245.770 where: short stacking energy: -126.694 Base-Backbone interact. energy: -0.654 local terms energy: -167.698849 where: bonds (distance) C4'-P energy: -35.303 bonds (distance) P-C4' energy: -36.265 flat angles C4'-P-C4' energy: -36.375 flat angles P-C4'-P energy: -24.436 tors. eta vs tors. theta energy: -35.320 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: 8, replica: 9 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -273.741165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.741165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.741165 (E_RNA) where: Base-Base interactions energy: -178.831 where: short stacking energy: -85.179 Base-Backbone interact. energy: 5.317 local terms energy: -100.226960 where: bonds (distance) C4'-P energy: -27.349 bonds (distance) P-C4' energy: -30.606 flat angles C4'-P-C4' energy: -30.279 flat angles P-C4'-P energy: -6.444 tors. eta vs tors. theta energy: -5.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -188.113799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.113799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.113799 (E_RNA) where: Base-Base interactions energy: -87.914 where: short stacking energy: -77.748 Base-Backbone interact. energy: -1.448 local terms energy: -98.751461 where: bonds (distance) C4'-P energy: -30.930 bonds (distance) P-C4' energy: -23.389 flat angles C4'-P-C4' energy: -27.027 flat angles P-C4'-P energy: -9.818 tors. eta vs tors. theta energy: -7.587 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: 4 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -173.041037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.041037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.041037 (E_RNA) where: Base-Base interactions energy: -65.778 where: short stacking energy: -34.793 Base-Backbone interact. energy: 0.050 local terms energy: -107.313298 where: bonds (distance) C4'-P energy: -33.249 bonds (distance) P-C4' energy: -39.215 flat angles C4'-P-C4' energy: -24.474 flat angles P-C4'-P energy: -15.375 tors. eta vs tors. theta energy: 4.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -611.653570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.653570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.653570 (E_RNA) where: Base-Base interactions energy: -415.080 where: short stacking energy: -186.791 Base-Backbone interact. energy: -0.102 local terms energy: -196.471295 where: bonds (distance) C4'-P energy: -38.862 bonds (distance) P-C4' energy: -36.100 flat angles C4'-P-C4' energy: -37.088 flat angles P-C4'-P energy: -28.685 tors. eta vs tors. theta energy: -55.736 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: 2, replica: 5 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -604.931622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.931622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.931622 (E_RNA) where: Base-Base interactions energy: -410.213 where: short stacking energy: -168.291 Base-Backbone interact. energy: -1.944 local terms energy: -192.774219 where: bonds (distance) C4'-P energy: -34.087 bonds (distance) P-C4' energy: -36.172 flat angles C4'-P-C4' energy: -41.184 flat angles P-C4'-P energy: -27.649 tors. eta vs tors. theta energy: -53.682 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: 3 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -637.293845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.293845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.293845 (E_RNA) where: Base-Base interactions energy: -435.451 where: short stacking energy: -196.102 Base-Backbone interact. energy: -0.924 local terms energy: -200.919417 where: bonds (distance) C4'-P energy: -32.897 bonds (distance) P-C4' energy: -39.192 flat angles C4'-P-C4' energy: -43.406 flat angles P-C4'-P energy: -28.372 tors. eta vs tors. theta energy: -57.052 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: 2 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -548.911404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.911404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.911404 (E_RNA) where: Base-Base interactions energy: -377.485 where: short stacking energy: -159.028 Base-Backbone interact. energy: -1.268 local terms energy: -170.158975 where: bonds (distance) C4'-P energy: -27.452 bonds (distance) P-C4' energy: -38.155 flat angles C4'-P-C4' energy: -40.144 flat angles P-C4'-P energy: -22.161 tors. eta vs tors. theta energy: -42.246 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: 7 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -556.327986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.327986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.327986 (E_RNA) where: Base-Base interactions energy: -386.660 where: short stacking energy: -165.489 Base-Backbone interact. energy: -0.227 local terms energy: -169.440949 where: bonds (distance) C4'-P energy: -29.029 bonds (distance) P-C4' energy: -36.416 flat angles C4'-P-C4' energy: -36.930 flat angles P-C4'-P energy: -22.703 tors. eta vs tors. theta energy: -44.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -453.794456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.794456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.794456 (E_RNA) where: Base-Base interactions energy: -306.522 where: short stacking energy: -128.623 Base-Backbone interact. energy: -0.689 local terms energy: -146.583451 where: bonds (distance) C4'-P energy: -32.599 bonds (distance) P-C4' energy: -27.301 flat angles C4'-P-C4' energy: -35.830 flat angles P-C4'-P energy: -21.900 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: 7, replica: 8 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -422.023372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.023372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.023372 (E_RNA) where: Base-Base interactions energy: -263.890 where: short stacking energy: -127.914 Base-Backbone interact. energy: 3.788 local terms energy: -161.921419 where: bonds (distance) C4'-P energy: -32.731 bonds (distance) P-C4' energy: -36.161 flat angles C4'-P-C4' energy: -35.117 flat angles P-C4'-P energy: -25.235 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: 8, replica: 9 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -240.940545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.940545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.940545 (E_RNA) where: Base-Base interactions energy: -131.149 where: short stacking energy: -63.657 Base-Backbone interact. energy: 1.703 local terms energy: -111.494885 where: bonds (distance) C4'-P energy: -32.428 bonds (distance) P-C4' energy: -34.884 flat angles C4'-P-C4' energy: -20.797 flat angles P-C4'-P energy: -17.514 tors. eta vs tors. theta energy: -5.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -187.129453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.129453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.129453 (E_RNA) where: Base-Base interactions energy: -83.661 where: short stacking energy: -53.306 Base-Backbone interact. energy: -0.599 local terms energy: -102.868718 where: bonds (distance) C4'-P energy: -35.319 bonds (distance) P-C4' energy: -35.506 flat angles C4'-P-C4' energy: -20.554 flat angles P-C4'-P energy: -7.109 tors. eta vs tors. theta energy: -4.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -188.174977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.174977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.174977 (E_RNA) where: Base-Base interactions energy: -78.535 where: short stacking energy: -51.902 Base-Backbone interact. energy: 0.890 local terms energy: -110.529492 where: bonds (distance) C4'-P energy: -27.990 bonds (distance) P-C4' energy: -28.200 flat angles C4'-P-C4' energy: -28.178 flat angles P-C4'-P energy: -21.641 tors. eta vs tors. theta energy: -4.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -628.766725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.766725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.766725 (E_RNA) where: Base-Base interactions energy: -438.195 where: short stacking energy: -185.669 Base-Backbone interact. energy: -0.587 local terms energy: -189.985099 where: bonds (distance) C4'-P energy: -28.456 bonds (distance) P-C4' energy: -40.965 flat angles C4'-P-C4' energy: -46.454 flat angles P-C4'-P energy: -26.217 tors. eta vs tors. theta energy: -47.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -645.845733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.845733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.845733 (E_RNA) where: Base-Base interactions energy: -461.760 where: short stacking energy: -196.019 Base-Backbone interact. energy: -1.455 local terms energy: -182.630689 where: bonds (distance) C4'-P energy: -31.565 bonds (distance) P-C4' energy: -33.289 flat angles C4'-P-C4' energy: -38.552 flat angles P-C4'-P energy: -19.453 tors. eta vs tors. theta energy: -59.772 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: 3, replica: 5 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -593.265781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.265781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.265781 (E_RNA) where: Base-Base interactions energy: -401.704 where: short stacking energy: -177.433 Base-Backbone interact. energy: -0.472 local terms energy: -191.090042 where: bonds (distance) C4'-P energy: -32.354 bonds (distance) P-C4' energy: -37.877 flat angles C4'-P-C4' energy: -39.923 flat angles P-C4'-P energy: -30.414 tors. eta vs tors. theta energy: -50.523 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: 2 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -564.814022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.814022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.814022 (E_RNA) where: Base-Base interactions energy: -396.178 where: short stacking energy: -147.117 Base-Backbone interact. energy: -0.644 local terms energy: -167.991541 where: bonds (distance) C4'-P energy: -28.816 bonds (distance) P-C4' energy: -28.576 flat angles C4'-P-C4' energy: -38.985 flat angles P-C4'-P energy: -28.863 tors. eta vs tors. theta energy: -42.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -539.856808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.856808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.856808 (E_RNA) where: Base-Base interactions energy: -368.571 where: short stacking energy: -148.763 Base-Backbone interact. energy: -0.209 local terms energy: -171.076837 where: bonds (distance) C4'-P energy: -30.352 bonds (distance) P-C4' energy: -36.083 flat angles C4'-P-C4' energy: -31.357 flat angles P-C4'-P energy: -26.127 tors. eta vs tors. theta energy: -47.157 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: 6 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -448.356859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.356859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.356859 (E_RNA) where: Base-Base interactions energy: -300.045 where: short stacking energy: -125.939 Base-Backbone interact. energy: 0.179 local terms energy: -148.490211 where: bonds (distance) C4'-P energy: -28.010 bonds (distance) P-C4' energy: -33.691 flat angles C4'-P-C4' energy: -34.374 flat angles P-C4'-P energy: -22.724 tors. eta vs tors. theta energy: -29.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -407.830150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.830150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.830150 (E_RNA) where: Base-Base interactions energy: -245.166 where: short stacking energy: -126.860 Base-Backbone interact. energy: -0.508 local terms energy: -162.156180 where: bonds (distance) C4'-P energy: -32.752 bonds (distance) P-C4' energy: -40.935 flat angles C4'-P-C4' energy: -39.239 flat angles P-C4'-P energy: -26.370 tors. eta vs tors. theta energy: -22.859 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: 461 Temperature: 1.250000 Total energy: -185.428066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.428066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.428066 (E_RNA) where: Base-Base interactions energy: -65.954 where: short stacking energy: -63.645 Base-Backbone interact. energy: -0.781 local terms energy: -118.692924 where: bonds (distance) C4'-P energy: -28.331 bonds (distance) P-C4' energy: -31.667 flat angles C4'-P-C4' energy: -29.564 flat angles P-C4'-P energy: -26.984 tors. eta vs tors. theta energy: -2.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -248.696605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.696605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.696605 (E_RNA) where: Base-Base interactions energy: -132.825 where: short stacking energy: -58.002 Base-Backbone interact. energy: 4.481 local terms energy: -120.351915 where: bonds (distance) C4'-P energy: -35.244 bonds (distance) P-C4' energy: -31.867 flat angles C4'-P-C4' energy: -29.222 flat angles P-C4'-P energy: -21.690 tors. eta vs tors. theta energy: -2.328 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: 4 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -182.391746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.391746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.391746 (E_RNA) where: Base-Base interactions energy: -68.636 where: short stacking energy: -53.699 Base-Backbone interact. energy: 0.146 local terms energy: -113.901544 where: bonds (distance) C4'-P energy: -29.504 bonds (distance) P-C4' energy: -34.715 flat angles C4'-P-C4' energy: -26.966 flat angles P-C4'-P energy: -20.250 tors. eta vs tors. theta energy: -2.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -651.772923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.772923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.772923 (E_RNA) where: Base-Base interactions energy: -453.331 where: short stacking energy: -195.835 Base-Backbone interact. energy: -0.823 local terms energy: -197.618720 where: bonds (distance) C4'-P energy: -36.421 bonds (distance) P-C4' energy: -33.273 flat angles C4'-P-C4' energy: -41.734 flat angles P-C4'-P energy: -31.275 tors. eta vs tors. theta energy: -54.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -613.991163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.991163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.991163 (E_RNA) where: Base-Base interactions energy: -408.482 where: short stacking energy: -178.733 Base-Backbone interact. energy: -0.781 local terms energy: -204.727294 where: bonds (distance) C4'-P energy: -36.875 bonds (distance) P-C4' energy: -43.062 flat angles C4'-P-C4' energy: -40.513 flat angles P-C4'-P energy: -31.654 tors. eta vs tors. theta energy: -52.623 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: 2 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -576.801516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.801516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.801516 (E_RNA) where: Base-Base interactions energy: -397.645 where: short stacking energy: -173.117 Base-Backbone interact. energy: -1.522 local terms energy: -177.635147 where: bonds (distance) C4'-P energy: -31.388 bonds (distance) P-C4' energy: -38.786 flat angles C4'-P-C4' energy: -39.004 flat angles P-C4'-P energy: -26.077 tors. eta vs tors. theta energy: -42.379 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: 5 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -571.398584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.398584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.398584 (E_RNA) where: Base-Base interactions energy: -387.307 where: short stacking energy: -173.528 Base-Backbone interact. energy: -0.498 local terms energy: -183.593178 where: bonds (distance) C4'-P energy: -28.207 bonds (distance) P-C4' energy: -34.631 flat angles C4'-P-C4' energy: -37.012 flat angles P-C4'-P energy: -33.653 tors. eta vs tors. theta energy: -50.090 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: 7 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -579.418142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.418142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.418142 (E_RNA) where: Base-Base interactions energy: -384.705 where: short stacking energy: -163.453 Base-Backbone interact. energy: -0.509 local terms energy: -194.204045 where: bonds (distance) C4'-P energy: -32.003 bonds (distance) P-C4' energy: -39.573 flat angles C4'-P-C4' energy: -36.334 flat angles P-C4'-P energy: -31.396 tors. eta vs tors. theta energy: -54.898 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: 462 Temperature: 1.150000 Total energy: -461.074283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.074283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.074283 (E_RNA) where: Base-Base interactions energy: -292.935 where: short stacking energy: -128.971 Base-Backbone interact. energy: -0.546 local terms energy: -167.592886 where: bonds (distance) C4'-P energy: -36.952 bonds (distance) P-C4' energy: -37.093 flat angles C4'-P-C4' energy: -36.074 flat angles P-C4'-P energy: -23.068 tors. eta vs tors. theta energy: -34.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -428.463142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.463142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.463142 (E_RNA) where: Base-Base interactions energy: -284.057 where: short stacking energy: -127.771 Base-Backbone interact. energy: 2.158 local terms energy: -146.563579 where: bonds (distance) C4'-P energy: -28.792 bonds (distance) P-C4' energy: -25.786 flat angles C4'-P-C4' energy: -38.320 flat angles P-C4'-P energy: -22.660 tors. eta vs tors. theta energy: -31.005 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: 1 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -190.326823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.326823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.326823 (E_RNA) where: Base-Base interactions energy: -74.177 where: short stacking energy: -63.186 Base-Backbone interact. energy: -0.474 local terms energy: -115.675226 where: bonds (distance) C4'-P energy: -23.470 bonds (distance) P-C4' energy: -43.548 flat angles C4'-P-C4' energy: -27.166 flat angles P-C4'-P energy: -19.606 tors. eta vs tors. theta energy: -1.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -247.718400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.718400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.718400 (E_RNA) where: Base-Base interactions energy: -143.469 where: short stacking energy: -69.204 Base-Backbone interact. energy: 5.740 local terms energy: -109.989133 where: bonds (distance) C4'-P energy: -29.664 bonds (distance) P-C4' energy: -31.958 flat angles C4'-P-C4' energy: -35.039 flat angles P-C4'-P energy: -9.248 tors. eta vs tors. theta energy: -4.080 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: 4 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -182.942147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.942147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.942147 (E_RNA) where: Base-Base interactions energy: -72.958 where: short stacking energy: -59.263 Base-Backbone interact. energy: -0.594 local terms energy: -109.390064 where: bonds (distance) C4'-P energy: -36.265 bonds (distance) P-C4' energy: -22.256 flat angles C4'-P-C4' energy: -37.357 flat angles P-C4'-P energy: -10.726 tors. eta vs tors. theta energy: -2.786 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: 1, replica: 3 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -642.446308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.446308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.446308 (E_RNA) where: Base-Base interactions energy: -441.407 where: short stacking energy: -178.142 Base-Backbone interact. energy: -0.864 local terms energy: -200.175672 where: bonds (distance) C4'-P energy: -36.470 bonds (distance) P-C4' energy: -40.807 flat angles C4'-P-C4' energy: -43.323 flat angles P-C4'-P energy: -26.238 tors. eta vs tors. theta energy: -53.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -630.847143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.847143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.847143 (E_RNA) where: Base-Base interactions energy: -429.184 where: short stacking energy: -188.616 Base-Backbone interact. energy: -0.153 local terms energy: -201.510724 where: bonds (distance) C4'-P energy: -37.167 bonds (distance) P-C4' energy: -39.026 flat angles C4'-P-C4' energy: -42.940 flat angles P-C4'-P energy: -27.294 tors. eta vs tors. theta energy: -55.084 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: 2 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -576.790900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.790900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.790900 (E_RNA) where: Base-Base interactions energy: -397.510 where: short stacking energy: -165.645 Base-Backbone interact. energy: -0.930 local terms energy: -178.351133 where: bonds (distance) C4'-P energy: -31.511 bonds (distance) P-C4' energy: -34.762 flat angles C4'-P-C4' energy: -33.718 flat angles P-C4'-P energy: -29.445 tors. eta vs tors. theta energy: -48.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -594.616047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.616047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.616047 (E_RNA) where: Base-Base interactions energy: -410.879 where: short stacking energy: -176.794 Base-Backbone interact. energy: -0.374 local terms energy: -183.362804 where: bonds (distance) C4'-P energy: -35.122 bonds (distance) P-C4' energy: -34.808 flat angles C4'-P-C4' energy: -40.418 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -50.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -550.495305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.495305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.495305 (E_RNA) where: Base-Base interactions energy: -377.691 where: short stacking energy: -160.906 Base-Backbone interact. energy: -0.224 local terms energy: -172.580290 where: bonds (distance) C4'-P energy: -36.441 bonds (distance) P-C4' energy: -35.753 flat angles C4'-P-C4' energy: -39.811 flat angles P-C4'-P energy: -20.528 tors. eta vs tors. theta energy: -40.047 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: 6, replica: 8 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -412.626002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.626002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.626002 (E_RNA) where: Base-Base interactions energy: -258.602 where: short stacking energy: -133.844 Base-Backbone interact. energy: -1.304 local terms energy: -152.719978 where: bonds (distance) C4'-P energy: -35.050 bonds (distance) P-C4' energy: -30.698 flat angles C4'-P-C4' energy: -37.905 flat angles P-C4'-P energy: -17.464 tors. eta vs tors. theta energy: -31.603 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: 463 Temperature: 1.200000 Total energy: -440.373576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.373576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.373576 (E_RNA) where: Base-Base interactions energy: -295.130 where: short stacking energy: -121.404 Base-Backbone interact. energy: -1.034 local terms energy: -144.209253 where: bonds (distance) C4'-P energy: -35.721 bonds (distance) P-C4' energy: -30.844 flat angles C4'-P-C4' energy: -33.421 flat angles P-C4'-P energy: -13.966 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: 8, replica: 9 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -227.049107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.049107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.049107 (E_RNA) where: Base-Base interactions energy: -110.998 where: short stacking energy: -68.746 Base-Backbone interact. energy: -0.476 local terms energy: -115.575332 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -39.287 flat angles C4'-P-C4' energy: -26.707 flat angles P-C4'-P energy: -20.657 tors. eta vs tors. theta energy: -2.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -168.019657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.019657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.019657 (E_RNA) where: Base-Base interactions energy: -60.994 where: short stacking energy: -50.233 Base-Backbone interact. energy: 0.187 local terms energy: -107.212850 where: bonds (distance) C4'-P energy: -32.161 bonds (distance) P-C4' energy: -25.602 flat angles C4'-P-C4' energy: -27.208 flat angles P-C4'-P energy: -21.125 tors. eta vs tors. theta energy: -1.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -170.712106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.712106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.712106 (E_RNA) where: Base-Base interactions energy: -56.592 where: short stacking energy: -53.534 Base-Backbone interact. energy: -1.593 local terms energy: -112.526642 where: bonds (distance) C4'-P energy: -39.165 bonds (distance) P-C4' energy: -35.064 flat angles C4'-P-C4' energy: -28.841 flat angles P-C4'-P energy: -16.330 tors. eta vs tors. theta energy: 6.874 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: 10 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -622.919133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.919133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.919133 (E_RNA) where: Base-Base interactions energy: -434.315 where: short stacking energy: -177.006 Base-Backbone interact. energy: -1.109 local terms energy: -187.494800 where: bonds (distance) C4'-P energy: -37.399 bonds (distance) P-C4' energy: -38.319 flat angles C4'-P-C4' energy: -35.455 flat angles P-C4'-P energy: -27.027 tors. eta vs tors. theta energy: -49.295 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: 3 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -636.068414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.068414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.068414 (E_RNA) where: Base-Base interactions energy: -445.802 where: short stacking energy: -183.246 Base-Backbone interact. energy: -0.603 local terms energy: -189.663437 where: bonds (distance) C4'-P energy: -34.752 bonds (distance) P-C4' energy: -38.479 flat angles C4'-P-C4' energy: -39.778 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -53.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -584.415390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.415390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.415390 (E_RNA) where: Base-Base interactions energy: -401.559 where: short stacking energy: -164.517 Base-Backbone interact. energy: -1.138 local terms energy: -181.718315 where: bonds (distance) C4'-P energy: -31.165 bonds (distance) P-C4' energy: -33.959 flat angles C4'-P-C4' energy: -41.934 flat angles P-C4'-P energy: -29.405 tors. eta vs tors. theta energy: -45.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -558.909146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.909146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.909146 (E_RNA) where: Base-Base interactions energy: -376.593 where: short stacking energy: -158.119 Base-Backbone interact. energy: -0.919 local terms energy: -181.397752 where: bonds (distance) C4'-P energy: -36.789 bonds (distance) P-C4' energy: -34.167 flat angles C4'-P-C4' energy: -41.109 flat angles P-C4'-P energy: -26.230 tors. eta vs tors. theta energy: -43.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -551.902948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.902948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.902948 (E_RNA) where: Base-Base interactions energy: -385.290 where: short stacking energy: -155.164 Base-Backbone interact. energy: -0.116 local terms energy: -166.496881 where: bonds (distance) C4'-P energy: -30.306 bonds (distance) P-C4' energy: -33.395 flat angles C4'-P-C4' energy: -38.577 flat angles P-C4'-P energy: -19.659 tors. eta vs tors. theta energy: -44.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -407.114162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.114162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.114162 (E_RNA) where: Base-Base interactions energy: -257.467 where: short stacking energy: -127.303 Base-Backbone interact. energy: -1.653 local terms energy: -147.994693 where: bonds (distance) C4'-P energy: -32.150 bonds (distance) P-C4' energy: -30.327 flat angles C4'-P-C4' energy: -35.224 flat angles P-C4'-P energy: -20.379 tors. eta vs tors. theta energy: -29.915 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: 6 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -457.411394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.411394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.411394 (E_RNA) where: Base-Base interactions energy: -306.884 where: short stacking energy: -126.889 Base-Backbone interact. energy: -2.923 local terms energy: -147.604158 where: bonds (distance) C4'-P energy: -38.094 bonds (distance) P-C4' energy: -30.468 flat angles C4'-P-C4' energy: -36.124 flat angles P-C4'-P energy: -20.345 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: 8, replica: 9 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -235.356049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.356049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.356049 (E_RNA) where: Base-Base interactions energy: -123.817 where: short stacking energy: -67.063 Base-Backbone interact. energy: -1.726 local terms energy: -109.812913 where: bonds (distance) C4'-P energy: -34.048 bonds (distance) P-C4' energy: -31.791 flat angles C4'-P-C4' energy: -23.937 flat angles P-C4'-P energy: -19.806 tors. eta vs tors. theta energy: -0.231 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: 4 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -183.168158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.168158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.168158 (E_RNA) where: Base-Base interactions energy: -62.209 where: short stacking energy: -48.775 Base-Backbone interact. energy: -0.911 local terms energy: -120.047916 where: bonds (distance) C4'-P energy: -31.274 bonds (distance) P-C4' energy: -37.395 flat angles C4'-P-C4' energy: -30.437 flat angles P-C4'-P energy: -18.508 tors. eta vs tors. theta energy: -2.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -173.162393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.162393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.162393 (E_RNA) where: Base-Base interactions energy: -74.336 where: short stacking energy: -39.478 Base-Backbone interact. energy: -0.846 local terms energy: -97.980038 where: bonds (distance) C4'-P energy: -25.462 bonds (distance) P-C4' energy: -27.497 flat angles C4'-P-C4' energy: -30.029 flat angles P-C4'-P energy: -20.910 tors. eta vs tors. theta energy: 5.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -637.034306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.034306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.034306 (E_RNA) where: Base-Base interactions energy: -437.144 where: short stacking energy: -190.265 Base-Backbone interact. energy: -1.231 local terms energy: -198.659442 where: bonds (distance) C4'-P energy: -39.739 bonds (distance) P-C4' energy: -40.059 flat angles C4'-P-C4' energy: -37.736 flat angles P-C4'-P energy: -28.038 tors. eta vs tors. theta energy: -53.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -638.349052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.349052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.349052 (E_RNA) where: Base-Base interactions energy: -442.354 where: short stacking energy: -196.189 Base-Backbone interact. energy: -1.421 local terms energy: -194.573239 where: bonds (distance) C4'-P energy: -37.275 bonds (distance) P-C4' energy: -29.488 flat angles C4'-P-C4' energy: -38.550 flat angles P-C4'-P energy: -30.275 tors. eta vs tors. theta energy: -58.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -589.979036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.979036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.979036 (E_RNA) where: Base-Base interactions energy: -393.424 where: short stacking energy: -161.683 Base-Backbone interact. energy: -1.155 local terms energy: -195.400092 where: bonds (distance) C4'-P energy: -38.104 bonds (distance) P-C4' energy: -40.223 flat angles C4'-P-C4' energy: -38.934 flat angles P-C4'-P energy: -28.271 tors. eta vs tors. theta energy: -49.869 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: 5 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -566.945681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.945681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.945681 (E_RNA) where: Base-Base interactions energy: -379.407 where: short stacking energy: -156.163 Base-Backbone interact. energy: -0.402 local terms energy: -187.137167 where: bonds (distance) C4'-P energy: -41.997 bonds (distance) P-C4' energy: -34.141 flat angles C4'-P-C4' energy: -34.612 flat angles P-C4'-P energy: -30.476 tors. eta vs tors. theta energy: -45.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -566.358067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.358067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.358067 (E_RNA) where: Base-Base interactions energy: -392.871 where: short stacking energy: -167.357 Base-Backbone interact. energy: 0.381 local terms energy: -173.868216 where: bonds (distance) C4'-P energy: -35.805 bonds (distance) P-C4' energy: -27.281 flat angles C4'-P-C4' energy: -35.494 flat angles P-C4'-P energy: -26.696 tors. eta vs tors. theta energy: -48.592 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: 465 Temperature: 1.150000 Total energy: -452.925402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.925402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.925402 (E_RNA) where: Base-Base interactions energy: -291.457 where: short stacking energy: -124.549 Base-Backbone interact. energy: -0.587 local terms energy: -160.882055 where: bonds (distance) C4'-P energy: -35.614 bonds (distance) P-C4' energy: -44.226 flat angles C4'-P-C4' energy: -31.216 flat angles P-C4'-P energy: -26.745 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: 7, replica: 8 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -401.841547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.841547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.841547 (E_RNA) where: Base-Base interactions energy: -235.689 where: short stacking energy: -116.778 Base-Backbone interact. energy: 0.254 local terms energy: -166.406837 where: bonds (distance) C4'-P energy: -43.236 bonds (distance) P-C4' energy: -40.365 flat angles C4'-P-C4' energy: -33.019 flat angles P-C4'-P energy: -28.046 tors. eta vs tors. theta energy: -21.742 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: 9 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -229.000989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.000989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.000989 (E_RNA) where: Base-Base interactions energy: -106.892 where: short stacking energy: -67.357 Base-Backbone interact. energy: -0.217 local terms energy: -121.891744 where: bonds (distance) C4'-P energy: -31.359 bonds (distance) P-C4' energy: -33.030 flat angles C4'-P-C4' energy: -33.908 flat angles P-C4'-P energy: -26.605 tors. eta vs tors. theta energy: 3.011 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: 9, replica: 4 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -177.200420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.200420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.200420 (E_RNA) where: Base-Base interactions energy: -73.264 where: short stacking energy: -59.736 Base-Backbone interact. energy: -1.372 local terms energy: -102.564862 where: bonds (distance) C4'-P energy: -29.703 bonds (distance) P-C4' energy: -32.523 flat angles C4'-P-C4' energy: -27.925 flat angles P-C4'-P energy: -11.361 tors. eta vs tors. theta energy: -1.054 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: 10, replica: 1 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -169.201344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.201344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.201344 (E_RNA) where: Base-Base interactions energy: -66.146 where: short stacking energy: -43.053 Base-Backbone interact. energy: -0.251 local terms energy: -102.804847 where: bonds (distance) C4'-P energy: -31.916 bonds (distance) P-C4' energy: -37.939 flat angles C4'-P-C4' energy: -24.127 flat angles P-C4'-P energy: -11.440 tors. eta vs tors. theta energy: 2.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -657.882319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.882319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.882319 (E_RNA) where: Base-Base interactions energy: -459.491 where: short stacking energy: -206.330 Base-Backbone interact. energy: -1.148 local terms energy: -197.243113 where: bonds (distance) C4'-P energy: -32.725 bonds (distance) P-C4' energy: -38.870 flat angles C4'-P-C4' energy: -40.524 flat angles P-C4'-P energy: -28.816 tors. eta vs tors. theta energy: -56.308 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: 10 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -623.939839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.939839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.939839 (E_RNA) where: Base-Base interactions energy: -429.252 where: short stacking energy: -175.413 Base-Backbone interact. energy: 0.705 local terms energy: -195.392320 where: bonds (distance) C4'-P energy: -29.646 bonds (distance) P-C4' energy: -38.245 flat angles C4'-P-C4' energy: -41.401 flat angles P-C4'-P energy: -31.319 tors. eta vs tors. theta energy: -54.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -599.989847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.989847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.989847 (E_RNA) where: Base-Base interactions energy: -406.554 where: short stacking energy: -160.453 Base-Backbone interact. energy: -1.308 local terms energy: -192.127980 where: bonds (distance) C4'-P energy: -30.385 bonds (distance) P-C4' energy: -39.893 flat angles C4'-P-C4' energy: -44.283 flat angles P-C4'-P energy: -24.764 tors. eta vs tors. theta energy: -52.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -554.887256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.887256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.887256 (E_RNA) where: Base-Base interactions energy: -381.265 where: short stacking energy: -156.493 Base-Backbone interact. energy: -0.355 local terms energy: -173.266698 where: bonds (distance) C4'-P energy: -38.287 bonds (distance) P-C4' energy: -20.720 flat angles C4'-P-C4' energy: -37.179 flat angles P-C4'-P energy: -28.948 tors. eta vs tors. theta energy: -48.132 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: 5, replica: 7 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -540.713977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.713977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.713977 (E_RNA) where: Base-Base interactions energy: -365.101 where: short stacking energy: -162.962 Base-Backbone interact. energy: -0.656 local terms energy: -174.956798 where: bonds (distance) C4'-P energy: -35.502 bonds (distance) P-C4' energy: -32.119 flat angles C4'-P-C4' energy: -33.923 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: -51.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -446.033792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.033792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.033792 (E_RNA) where: Base-Base interactions energy: -293.489 where: short stacking energy: -126.312 Base-Backbone interact. energy: 5.504 local terms energy: -158.048248 where: bonds (distance) C4'-P energy: -36.303 bonds (distance) P-C4' energy: -31.063 flat angles C4'-P-C4' energy: -36.409 flat angles P-C4'-P energy: -20.422 tors. eta vs tors. theta energy: -33.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -390.221705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.221705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.221705 (E_RNA) where: Base-Base interactions energy: -242.197 where: short stacking energy: -117.635 Base-Backbone interact. energy: 0.785 local terms energy: -148.810022 where: bonds (distance) C4'-P energy: -32.680 bonds (distance) P-C4' energy: -30.288 flat angles C4'-P-C4' energy: -31.628 flat angles P-C4'-P energy: -25.936 tors. eta vs tors. theta energy: -28.277 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: 466 Temperature: 1.250000 Total energy: -219.798337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.798337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.798337 (E_RNA) where: Base-Base interactions energy: -94.540 where: short stacking energy: -69.264 Base-Backbone interact. energy: -0.563 local terms energy: -124.695380 where: bonds (distance) C4'-P energy: -39.997 bonds (distance) P-C4' energy: -26.152 flat angles C4'-P-C4' energy: -30.033 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -7.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -168.362983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.362983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.362983 (E_RNA) where: Base-Base interactions energy: -57.602 where: short stacking energy: -53.280 Base-Backbone interact. energy: -2.320 local terms energy: -108.441268 where: bonds (distance) C4'-P energy: -32.434 bonds (distance) P-C4' energy: -40.270 flat angles C4'-P-C4' energy: -16.230 flat angles P-C4'-P energy: -27.269 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: 1 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -202.662597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.662597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.662597 (E_RNA) where: Base-Base interactions energy: -77.450 where: short stacking energy: -50.091 Base-Backbone interact. energy: -1.036 local terms energy: -124.176475 where: bonds (distance) C4'-P energy: -36.927 bonds (distance) P-C4' energy: -38.416 flat angles C4'-P-C4' energy: -28.449 flat angles P-C4'-P energy: -16.558 tors. eta vs tors. theta energy: -3.826 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: 1, replica: 3 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -659.041586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.041586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.041586 (E_RNA) where: Base-Base interactions energy: -452.362 where: short stacking energy: -194.953 Base-Backbone interact. energy: 0.482 local terms energy: -207.162138 where: bonds (distance) C4'-P energy: -38.522 bonds (distance) P-C4' energy: -36.637 flat angles C4'-P-C4' energy: -42.104 flat angles P-C4'-P energy: -31.439 tors. eta vs tors. theta energy: -58.459 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: 2, replica: 2 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -615.816800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.816800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.816800 (E_RNA) where: Base-Base interactions energy: -414.351 where: short stacking energy: -157.095 Base-Backbone interact. energy: -1.657 local terms energy: -199.808783 where: bonds (distance) C4'-P energy: -35.746 bonds (distance) P-C4' energy: -42.815 flat angles C4'-P-C4' energy: -43.891 flat angles P-C4'-P energy: -27.702 tors. eta vs tors. theta energy: -49.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -624.679777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.679777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.679777 (E_RNA) where: Base-Base interactions energy: -433.038 where: short stacking energy: -182.805 Base-Backbone interact. energy: -0.550 local terms energy: -191.091724 where: bonds (distance) C4'-P energy: -39.259 bonds (distance) P-C4' energy: -31.146 flat angles C4'-P-C4' energy: -39.061 flat angles P-C4'-P energy: -26.705 tors. eta vs tors. theta energy: -54.920 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: 5 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -575.176268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.176268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.176268 (E_RNA) where: Base-Base interactions energy: -388.883 where: short stacking energy: -166.389 Base-Backbone interact. energy: 0.306 local terms energy: -186.599290 where: bonds (distance) C4'-P energy: -34.346 bonds (distance) P-C4' energy: -34.978 flat angles C4'-P-C4' energy: -42.481 flat angles P-C4'-P energy: -26.728 tors. eta vs tors. theta energy: -48.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -531.073074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.073074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.073074 (E_RNA) where: Base-Base interactions energy: -358.914 where: short stacking energy: -171.260 Base-Backbone interact. energy: -0.137 local terms energy: -172.022151 where: bonds (distance) C4'-P energy: -31.235 bonds (distance) P-C4' energy: -36.156 flat angles C4'-P-C4' energy: -35.524 flat angles P-C4'-P energy: -23.253 tors. eta vs tors. theta energy: -45.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -445.554303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.554303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.554303 (E_RNA) where: Base-Base interactions energy: -297.638 where: short stacking energy: -130.280 Base-Backbone interact. energy: 0.532 local terms energy: -148.448479 where: bonds (distance) C4'-P energy: -26.769 bonds (distance) P-C4' energy: -37.341 flat angles C4'-P-C4' energy: -36.840 flat angles P-C4'-P energy: -24.471 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: 7, replica: 8 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -392.737106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.737106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.737106 (E_RNA) where: Base-Base interactions energy: -242.922 where: short stacking energy: -110.070 Base-Backbone interact. energy: -0.064 local terms energy: -149.751539 where: bonds (distance) C4'-P energy: -32.658 bonds (distance) P-C4' energy: -40.701 flat angles C4'-P-C4' energy: -34.016 flat angles P-C4'-P energy: -18.659 tors. eta vs tors. theta energy: -23.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -234.306339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.306339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.306339 (E_RNA) where: Base-Base interactions energy: -126.511 where: short stacking energy: -88.568 Base-Backbone interact. energy: -0.156 local terms energy: -107.639725 where: bonds (distance) C4'-P energy: -31.958 bonds (distance) P-C4' energy: -36.019 flat angles C4'-P-C4' energy: -24.439 flat angles P-C4'-P energy: -11.754 tors. eta vs tors. theta energy: -3.469 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: 4 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -194.239095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.239095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.239095 (E_RNA) where: Base-Base interactions energy: -86.347 where: short stacking energy: -61.405 Base-Backbone interact. energy: 0.977 local terms energy: -108.869395 where: bonds (distance) C4'-P energy: -32.958 bonds (distance) P-C4' energy: -37.135 flat angles C4'-P-C4' energy: -30.421 flat angles P-C4'-P energy: -10.772 tors. eta vs tors. theta energy: 2.416 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: 10, replica: 1 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -169.952247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.952247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.952247 (E_RNA) where: Base-Base interactions energy: -69.472 where: short stacking energy: -64.367 Base-Backbone interact. energy: 0.009 local terms energy: -100.489230 where: bonds (distance) C4'-P energy: -31.159 bonds (distance) P-C4' energy: -25.000 flat angles C4'-P-C4' energy: -29.278 flat angles P-C4'-P energy: -15.259 tors. eta vs tors. theta energy: 0.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -642.827625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.827625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.827625 (E_RNA) where: Base-Base interactions energy: -430.565 where: short stacking energy: -187.070 Base-Backbone interact. energy: -1.720 local terms energy: -210.543269 where: bonds (distance) C4'-P energy: -41.797 bonds (distance) P-C4' energy: -39.980 flat angles C4'-P-C4' energy: -38.086 flat angles P-C4'-P energy: -33.308 tors. eta vs tors. theta energy: -57.371 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: 2 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -616.385425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.385425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.385425 (E_RNA) where: Base-Base interactions energy: -426.936 where: short stacking energy: -171.626 Base-Backbone interact. energy: -1.443 local terms energy: -188.005639 where: bonds (distance) C4'-P energy: -30.637 bonds (distance) P-C4' energy: -33.034 flat angles C4'-P-C4' energy: -46.512 flat angles P-C4'-P energy: -22.764 tors. eta vs tors. theta energy: -55.058 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: 10 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -634.016047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.016047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.016047 (E_RNA) where: Base-Base interactions energy: -433.560 where: short stacking energy: -177.403 Base-Backbone interact. energy: -0.232 local terms energy: -200.223558 where: bonds (distance) C4'-P energy: -35.697 bonds (distance) P-C4' energy: -43.570 flat angles C4'-P-C4' energy: -44.292 flat angles P-C4'-P energy: -21.589 tors. eta vs tors. theta energy: -55.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -597.332957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.332957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.332957 (E_RNA) where: Base-Base interactions energy: -402.071 where: short stacking energy: -170.534 Base-Backbone interact. energy: -1.152 local terms energy: -194.110304 where: bonds (distance) C4'-P energy: -37.251 bonds (distance) P-C4' energy: -33.462 flat angles C4'-P-C4' energy: -38.461 flat angles P-C4'-P energy: -28.035 tors. eta vs tors. theta energy: -56.901 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: 7 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -552.800618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.800618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.800618 (E_RNA) where: Base-Base interactions energy: -361.293 where: short stacking energy: -156.937 Base-Backbone interact. energy: 0.117 local terms energy: -191.624535 where: bonds (distance) C4'-P energy: -35.650 bonds (distance) P-C4' energy: -38.519 flat angles C4'-P-C4' energy: -43.170 flat angles P-C4'-P energy: -29.778 tors. eta vs tors. theta energy: -44.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -456.841357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.841357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.841357 (E_RNA) where: Base-Base interactions energy: -298.173 where: short stacking energy: -131.707 Base-Backbone interact. energy: -1.373 local terms energy: -157.295210 where: bonds (distance) C4'-P energy: -34.861 bonds (distance) P-C4' energy: -29.446 flat angles C4'-P-C4' energy: -39.450 flat angles P-C4'-P energy: -27.596 tors. eta vs tors. theta energy: -25.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -396.074447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.074447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.074447 (E_RNA) where: Base-Base interactions energy: -237.525 where: short stacking energy: -113.070 Base-Backbone interact. energy: -0.130 local terms energy: -158.419196 where: bonds (distance) C4'-P energy: -38.972 bonds (distance) P-C4' energy: -35.948 flat angles C4'-P-C4' energy: -35.721 flat angles P-C4'-P energy: -19.810 tors. eta vs tors. theta energy: -27.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -208.845667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.845667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.845667 (E_RNA) where: Base-Base interactions energy: -99.239 where: short stacking energy: -56.725 Base-Backbone interact. energy: -2.538 local terms energy: -107.068016 where: bonds (distance) C4'-P energy: -33.184 bonds (distance) P-C4' energy: -35.505 flat angles C4'-P-C4' energy: -24.011 flat angles P-C4'-P energy: -13.025 tors. eta vs tors. theta energy: -1.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -177.342051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.342051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.342051 (E_RNA) where: Base-Base interactions energy: -61.866 where: short stacking energy: -58.930 Base-Backbone interact. energy: -0.370 local terms energy: -115.105871 where: bonds (distance) C4'-P energy: -34.931 bonds (distance) P-C4' energy: -37.404 flat angles C4'-P-C4' energy: -30.119 flat angles P-C4'-P energy: -12.993 tors. eta vs tors. theta energy: 0.341 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: 4 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -167.983170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.983170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.983170 (E_RNA) where: Base-Base interactions energy: -52.954 where: short stacking energy: -48.447 Base-Backbone interact. energy: -1.755 local terms energy: -113.274809 where: bonds (distance) C4'-P energy: -36.926 bonds (distance) P-C4' energy: -33.032 flat angles C4'-P-C4' energy: -30.727 flat angles P-C4'-P energy: -9.635 tors. eta vs tors. theta energy: -2.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -646.769745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.769745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.769745 (E_RNA) where: Base-Base interactions energy: -444.810 where: short stacking energy: -189.051 Base-Backbone interact. energy: -0.139 local terms energy: -201.820643 where: bonds (distance) C4'-P energy: -36.990 bonds (distance) P-C4' energy: -39.612 flat angles C4'-P-C4' energy: -45.415 flat angles P-C4'-P energy: -25.628 tors. eta vs tors. theta energy: -54.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -627.194061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.194061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.194061 (E_RNA) where: Base-Base interactions energy: -419.207 where: short stacking energy: -181.589 Base-Backbone interact. energy: -1.241 local terms energy: -206.746420 where: bonds (distance) C4'-P energy: -36.797 bonds (distance) P-C4' energy: -42.335 flat angles C4'-P-C4' energy: -39.355 flat angles P-C4'-P energy: -29.223 tors. eta vs tors. theta energy: -59.037 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: 2 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -583.231561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.231561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.231561 (E_RNA) where: Base-Base interactions energy: -410.053 where: short stacking energy: -165.302 Base-Backbone interact. energy: -0.871 local terms energy: -172.306717 where: bonds (distance) C4'-P energy: -36.727 bonds (distance) P-C4' energy: -27.068 flat angles C4'-P-C4' energy: -41.065 flat angles P-C4'-P energy: -22.502 tors. eta vs tors. theta energy: -44.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -573.387673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.387673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.387673 (E_RNA) where: Base-Base interactions energy: -397.671 where: short stacking energy: -171.160 Base-Backbone interact. energy: -0.456 local terms energy: -175.260508 where: bonds (distance) C4'-P energy: -33.522 bonds (distance) P-C4' energy: -33.423 flat angles C4'-P-C4' energy: -37.296 flat angles P-C4'-P energy: -20.456 tors. eta vs tors. theta energy: -50.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -560.935830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.935830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.935830 (E_RNA) where: Base-Base interactions energy: -393.948 where: short stacking energy: -175.603 Base-Backbone interact. energy: -0.115 local terms energy: -166.872453 where: bonds (distance) C4'-P energy: -28.132 bonds (distance) P-C4' energy: -37.934 flat angles C4'-P-C4' energy: -31.435 flat angles P-C4'-P energy: -14.625 tors. eta vs tors. theta energy: -54.747 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: 469 Temperature: 1.150000 Total energy: -464.994105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.994105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.994105 (E_RNA) where: Base-Base interactions energy: -312.452 where: short stacking energy: -144.776 Base-Backbone interact. energy: 0.067 local terms energy: -152.608916 where: bonds (distance) C4'-P energy: -26.037 bonds (distance) P-C4' energy: -33.530 flat angles C4'-P-C4' energy: -34.259 flat angles P-C4'-P energy: -22.723 tors. eta vs tors. theta energy: -36.060 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: 8 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -384.665520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.665520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.665520 (E_RNA) where: Base-Base interactions energy: -244.252 where: short stacking energy: -116.355 Base-Backbone interact. energy: -2.129 local terms energy: -138.284717 where: bonds (distance) C4'-P energy: -27.752 bonds (distance) P-C4' energy: -30.966 flat angles C4'-P-C4' energy: -36.638 flat angles P-C4'-P energy: -24.964 tors. eta vs tors. theta energy: -17.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -210.279195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.279195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.279195 (E_RNA) where: Base-Base interactions energy: -79.632 where: short stacking energy: -68.904 Base-Backbone interact. energy: -1.916 local terms energy: -128.730732 where: bonds (distance) C4'-P energy: -36.553 bonds (distance) P-C4' energy: -31.457 flat angles C4'-P-C4' energy: -28.048 flat angles P-C4'-P energy: -15.855 tors. eta vs tors. theta energy: -16.818 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: 9 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -221.982925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.982925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.982925 (E_RNA) where: Base-Base interactions energy: -108.930 where: short stacking energy: -60.452 Base-Backbone interact. energy: -0.418 local terms energy: -112.634628 where: bonds (distance) C4'-P energy: -38.317 bonds (distance) P-C4' energy: -29.572 flat angles C4'-P-C4' energy: -32.462 flat angles P-C4'-P energy: -18.598 tors. eta vs tors. theta energy: 6.314 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: 10, replica: 4 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -169.464421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.464421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.464421 (E_RNA) where: Base-Base interactions energy: -62.632 where: short stacking energy: -49.401 Base-Backbone interact. energy: -1.989 local terms energy: -104.844008 where: bonds (distance) C4'-P energy: -29.706 bonds (distance) P-C4' energy: -31.350 flat angles C4'-P-C4' energy: -21.932 flat angles P-C4'-P energy: -24.268 tors. eta vs tors. theta energy: 2.412 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: 3 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -650.674867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.674867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.674867 (E_RNA) where: Base-Base interactions energy: -445.917 where: short stacking energy: -185.535 Base-Backbone interact. energy: -1.151 local terms energy: -203.606742 where: bonds (distance) C4'-P energy: -36.032 bonds (distance) P-C4' energy: -41.649 flat angles C4'-P-C4' energy: -42.338 flat angles P-C4'-P energy: -24.042 tors. eta vs tors. theta energy: -59.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -630.207845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.207845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.207845 (E_RNA) where: Base-Base interactions energy: -429.120 where: short stacking energy: -177.457 Base-Backbone interact. energy: -0.746 local terms energy: -200.341962 where: bonds (distance) C4'-P energy: -32.950 bonds (distance) P-C4' energy: -42.103 flat angles C4'-P-C4' energy: -42.230 flat angles P-C4'-P energy: -29.622 tors. eta vs tors. theta energy: -53.437 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: 7 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -595.721606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.721606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.721606 (E_RNA) where: Base-Base interactions energy: -402.286 where: short stacking energy: -167.861 Base-Backbone interact. energy: -1.456 local terms energy: -191.979781 where: bonds (distance) C4'-P energy: -37.043 bonds (distance) P-C4' energy: -35.710 flat angles C4'-P-C4' energy: -36.381 flat angles P-C4'-P energy: -30.469 tors. eta vs tors. theta energy: -52.378 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: 2 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -577.384818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.384818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.384818 (E_RNA) where: Base-Base interactions energy: -397.997 where: short stacking energy: -163.467 Base-Backbone interact. energy: -0.695 local terms energy: -178.693218 where: bonds (distance) C4'-P energy: -36.329 bonds (distance) P-C4' energy: -31.890 flat angles C4'-P-C4' energy: -41.024 flat angles P-C4'-P energy: -25.242 tors. eta vs tors. theta energy: -44.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -557.367345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.367345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.367345 (E_RNA) where: Base-Base interactions energy: -389.097 where: short stacking energy: -151.344 Base-Backbone interact. energy: -0.957 local terms energy: -167.314023 where: bonds (distance) C4'-P energy: -38.991 bonds (distance) P-C4' energy: -28.061 flat angles C4'-P-C4' energy: -42.425 flat angles P-C4'-P energy: -18.143 tors. eta vs tors. theta energy: -39.694 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: 6 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -457.295733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.295733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.295733 (E_RNA) where: Base-Base interactions energy: -305.696 where: short stacking energy: -141.412 Base-Backbone interact. energy: -0.329 local terms energy: -151.271212 where: bonds (distance) C4'-P energy: -34.835 bonds (distance) P-C4' energy: -37.648 flat angles C4'-P-C4' energy: -30.584 flat angles P-C4'-P energy: -22.290 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: 7, replica: 8 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -389.939865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.939865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.939865 (E_RNA) where: Base-Base interactions energy: -244.523 where: short stacking energy: -113.456 Base-Backbone interact. energy: -0.183 local terms energy: -145.234122 where: bonds (distance) C4'-P energy: -29.978 bonds (distance) P-C4' energy: -29.917 flat angles C4'-P-C4' energy: -30.822 flat angles P-C4'-P energy: -26.082 tors. eta vs tors. theta energy: -28.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -226.534602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.534602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.534602 (E_RNA) where: Base-Base interactions energy: -98.506 where: short stacking energy: -73.051 Base-Backbone interact. energy: 0.178 local terms energy: -128.206310 where: bonds (distance) C4'-P energy: -35.319 bonds (distance) P-C4' energy: -24.147 flat angles C4'-P-C4' energy: -34.402 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -11.777 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: 4 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -201.420075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.420075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.420075 (E_RNA) where: Base-Base interactions energy: -76.602 where: short stacking energy: -72.810 Base-Backbone interact. energy: 0.747 local terms energy: -125.564153 where: bonds (distance) C4'-P energy: -41.126 bonds (distance) P-C4' energy: -29.615 flat angles C4'-P-C4' energy: -30.371 flat angles P-C4'-P energy: -15.559 tors. eta vs tors. theta energy: -8.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -155.474792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.474792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.474792 (E_RNA) where: Base-Base interactions energy: -56.750 where: short stacking energy: -46.529 Base-Backbone interact. energy: 2.245 local terms energy: -100.970018 where: bonds (distance) C4'-P energy: -35.627 bonds (distance) P-C4' energy: -23.408 flat angles C4'-P-C4' energy: -31.443 flat angles P-C4'-P energy: -15.552 tors. eta vs tors. theta energy: 5.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -659.224295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.224295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.224295 (E_RNA) where: Base-Base interactions energy: -449.950 where: short stacking energy: -195.776 Base-Backbone interact. energy: -0.457 local terms energy: -208.816684 where: bonds (distance) C4'-P energy: -39.749 bonds (distance) P-C4' energy: -39.077 flat angles C4'-P-C4' energy: -39.107 flat angles P-C4'-P energy: -31.194 tors. eta vs tors. theta energy: -59.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -646.630643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.630643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.630643 (E_RNA) where: Base-Base interactions energy: -449.372 where: short stacking energy: -187.870 Base-Backbone interact. energy: -0.626 local terms energy: -196.632222 where: bonds (distance) C4'-P energy: -34.210 bonds (distance) P-C4' energy: -38.231 flat angles C4'-P-C4' energy: -39.709 flat angles P-C4'-P energy: -24.371 tors. eta vs tors. theta energy: -60.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -580.430907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.430907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.430907 (E_RNA) where: Base-Base interactions energy: -389.583 where: short stacking energy: -159.888 Base-Backbone interact. energy: -0.572 local terms energy: -190.276100 where: bonds (distance) C4'-P energy: -37.799 bonds (distance) P-C4' energy: -35.721 flat angles C4'-P-C4' energy: -35.690 flat angles P-C4'-P energy: -29.037 tors. eta vs tors. theta energy: -52.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -600.159266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.159266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.159266 (E_RNA) where: Base-Base interactions energy: -423.224 where: short stacking energy: -169.482 Base-Backbone interact. energy: -2.126 local terms energy: -174.810080 where: bonds (distance) C4'-P energy: -25.010 bonds (distance) P-C4' energy: -36.456 flat angles C4'-P-C4' energy: -40.632 flat angles P-C4'-P energy: -22.100 tors. eta vs tors. theta energy: -50.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -552.584695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.584695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.584695 (E_RNA) where: Base-Base interactions energy: -368.264 where: short stacking energy: -159.011 Base-Backbone interact. energy: 0.685 local terms energy: -185.006379 where: bonds (distance) C4'-P energy: -33.508 bonds (distance) P-C4' energy: -38.217 flat angles C4'-P-C4' energy: -36.310 flat angles P-C4'-P energy: -30.776 tors. eta vs tors. theta energy: -46.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -435.130381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.130381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.130381 (E_RNA) where: Base-Base interactions energy: -276.491 where: short stacking energy: -118.019 Base-Backbone interact. energy: -0.379 local terms energy: -158.260196 where: bonds (distance) C4'-P energy: -32.206 bonds (distance) P-C4' energy: -33.565 flat angles C4'-P-C4' energy: -36.798 flat angles P-C4'-P energy: -25.100 tors. eta vs tors. theta energy: -30.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -451.315606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.315606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.315606 (E_RNA) where: Base-Base interactions energy: -308.355 where: short stacking energy: -124.269 Base-Backbone interact. energy: -2.381 local terms energy: -140.579551 where: bonds (distance) C4'-P energy: -28.396 bonds (distance) P-C4' energy: -27.740 flat angles C4'-P-C4' energy: -28.922 flat angles P-C4'-P energy: -23.621 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: 8, replica: 1 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -232.187573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.187573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.187573 (E_RNA) where: Base-Base interactions energy: -100.726 where: short stacking energy: -68.550 Base-Backbone interact. energy: -0.366 local terms energy: -131.096092 where: bonds (distance) C4'-P energy: -38.500 bonds (distance) P-C4' energy: -31.841 flat angles C4'-P-C4' energy: -26.230 flat angles P-C4'-P energy: -23.585 tors. eta vs tors. theta energy: -10.941 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: 4 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -187.765761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.765761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.765761 (E_RNA) where: Base-Base interactions energy: -61.907 where: short stacking energy: -55.223 Base-Backbone interact. energy: -0.424 local terms energy: -125.434310 where: bonds (distance) C4'-P energy: -37.353 bonds (distance) P-C4' energy: -39.428 flat angles C4'-P-C4' energy: -37.572 flat angles P-C4'-P energy: -10.019 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: 10, replica: 9 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -209.518043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.518043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.518043 (E_RNA) where: Base-Base interactions energy: -101.210 where: short stacking energy: -66.275 Base-Backbone interact. energy: -0.632 local terms energy: -107.675912 where: bonds (distance) C4'-P energy: -33.716 bonds (distance) P-C4' energy: -28.803 flat angles C4'-P-C4' energy: -23.347 flat angles P-C4'-P energy: -20.740 tors. eta vs tors. theta energy: -1.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -655.596720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.596720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.596720 (E_RNA) where: Base-Base interactions energy: -435.337 where: short stacking energy: -194.836 Base-Backbone interact. energy: 0.115 local terms energy: -220.375149 where: bonds (distance) C4'-P energy: -45.070 bonds (distance) P-C4' energy: -41.124 flat angles C4'-P-C4' energy: -41.808 flat angles P-C4'-P energy: -31.807 tors. eta vs tors. theta energy: -60.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -640.613430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.613430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.613430 (E_RNA) where: Base-Base interactions energy: -446.729 where: short stacking energy: -191.490 Base-Backbone interact. energy: -1.384 local terms energy: -192.500088 where: bonds (distance) C4'-P energy: -30.493 bonds (distance) P-C4' energy: -35.562 flat angles C4'-P-C4' energy: -40.810 flat angles P-C4'-P energy: -28.118 tors. eta vs tors. theta energy: -57.517 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: 3, replica: 2 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -607.508313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.508313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.508313 (E_RNA) where: Base-Base interactions energy: -427.254 where: short stacking energy: -170.209 Base-Backbone interact. energy: -0.800 local terms energy: -179.454556 where: bonds (distance) C4'-P energy: -35.377 bonds (distance) P-C4' energy: -38.427 flat angles C4'-P-C4' energy: -37.994 flat angles P-C4'-P energy: -27.866 tors. eta vs tors. theta energy: -39.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -582.274013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.274013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.274013 (E_RNA) where: Base-Base interactions energy: -398.020 where: short stacking energy: -170.268 Base-Backbone interact. energy: -0.133 local terms energy: -184.120786 where: bonds (distance) C4'-P energy: -32.612 bonds (distance) P-C4' energy: -35.508 flat angles C4'-P-C4' energy: -38.680 flat angles P-C4'-P energy: -27.427 tors. eta vs tors. theta energy: -49.893 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: 5, replica: 5 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -557.101512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.101512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.101512 (E_RNA) where: Base-Base interactions energy: -376.014 where: short stacking energy: -144.327 Base-Backbone interact. energy: -0.173 local terms energy: -180.914373 where: bonds (distance) C4'-P energy: -36.576 bonds (distance) P-C4' energy: -34.060 flat angles C4'-P-C4' energy: -39.740 flat angles P-C4'-P energy: -26.810 tors. eta vs tors. theta energy: -43.729 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: 6, replica: 8 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -430.227053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.227053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.227053 (E_RNA) where: Base-Base interactions energy: -279.469 where: short stacking energy: -114.400 Base-Backbone interact. energy: -1.330 local terms energy: -149.428350 where: bonds (distance) C4'-P energy: -35.123 bonds (distance) P-C4' energy: -35.108 flat angles C4'-P-C4' energy: -33.450 flat angles P-C4'-P energy: -21.955 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: 7, replica: 6 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -446.935072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.935072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.935072 (E_RNA) where: Base-Base interactions energy: -301.685 where: short stacking energy: -143.511 Base-Backbone interact. energy: -0.570 local terms energy: -144.679150 where: bonds (distance) C4'-P energy: -35.374 bonds (distance) P-C4' energy: -27.211 flat angles C4'-P-C4' energy: -29.348 flat angles P-C4'-P energy: -27.472 tors. eta vs tors. theta energy: -25.274 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: 1 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -224.400431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.400431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.400431 (E_RNA) where: Base-Base interactions energy: -105.307 where: short stacking energy: -70.311 Base-Backbone interact. energy: -1.675 local terms energy: -117.418272 where: bonds (distance) C4'-P energy: -33.286 bonds (distance) P-C4' energy: -38.852 flat angles C4'-P-C4' energy: -32.108 flat angles P-C4'-P energy: -6.851 tors. eta vs tors. theta energy: -6.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -220.531223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.531223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.531223 (E_RNA) where: Base-Base interactions energy: -112.333 where: short stacking energy: -70.886 Base-Backbone interact. energy: 0.845 local terms energy: -109.043887 where: bonds (distance) C4'-P energy: -31.976 bonds (distance) P-C4' energy: -32.507 flat angles C4'-P-C4' energy: -26.356 flat angles P-C4'-P energy: -17.542 tors. eta vs tors. theta energy: -0.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -188.567619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.567619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.567619 (E_RNA) where: Base-Base interactions energy: -88.584 where: short stacking energy: -60.062 Base-Backbone interact. energy: -0.745 local terms energy: -99.238254 where: bonds (distance) C4'-P energy: -26.099 bonds (distance) P-C4' energy: -38.585 flat angles C4'-P-C4' energy: -22.709 flat angles P-C4'-P energy: -14.139 tors. eta vs tors. theta energy: 2.293 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: 10 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -653.037972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.037972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.037972 (E_RNA) where: Base-Base interactions energy: -443.204 where: short stacking energy: -191.162 Base-Backbone interact. energy: -1.018 local terms energy: -208.816041 where: bonds (distance) C4'-P energy: -34.127 bonds (distance) P-C4' energy: -39.266 flat angles C4'-P-C4' energy: -40.739 flat angles P-C4'-P energy: -32.965 tors. eta vs tors. theta energy: -61.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -621.875709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.875709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.875709 (E_RNA) where: Base-Base interactions energy: -439.621 where: short stacking energy: -184.871 Base-Backbone interact. energy: -1.429 local terms energy: -180.826421 where: bonds (distance) C4'-P energy: -32.115 bonds (distance) P-C4' energy: -31.349 flat angles C4'-P-C4' energy: -43.938 flat angles P-C4'-P energy: -23.640 tors. eta vs tors. theta energy: -49.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -594.319884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.319884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.319884 (E_RNA) where: Base-Base interactions energy: -410.350 where: short stacking energy: -170.240 Base-Backbone interact. energy: -0.769 local terms energy: -183.200466 where: bonds (distance) C4'-P energy: -31.818 bonds (distance) P-C4' energy: -41.029 flat angles C4'-P-C4' energy: -36.430 flat angles P-C4'-P energy: -24.105 tors. eta vs tors. theta energy: -49.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -567.452306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.452306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.452306 (E_RNA) where: Base-Base interactions energy: -386.595 where: short stacking energy: -159.984 Base-Backbone interact. energy: -0.460 local terms energy: -180.397515 where: bonds (distance) C4'-P energy: -27.891 bonds (distance) P-C4' energy: -39.354 flat angles C4'-P-C4' energy: -36.736 flat angles P-C4'-P energy: -27.760 tors. eta vs tors. theta energy: -48.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -538.148711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.148711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.148711 (E_RNA) where: Base-Base interactions energy: -363.126 where: short stacking energy: -158.488 Base-Backbone interact. energy: -0.897 local terms energy: -174.125767 where: bonds (distance) C4'-P energy: -30.617 bonds (distance) P-C4' energy: -29.806 flat angles C4'-P-C4' energy: -38.090 flat angles P-C4'-P energy: -24.831 tors. eta vs tors. theta energy: -50.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -461.846913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.846913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.846913 (E_RNA) where: Base-Base interactions energy: -313.364 where: short stacking energy: -143.083 Base-Backbone interact. energy: -0.512 local terms energy: -147.971010 where: bonds (distance) C4'-P energy: -31.471 bonds (distance) P-C4' energy: -27.714 flat angles C4'-P-C4' energy: -33.102 flat angles P-C4'-P energy: -20.055 tors. eta vs tors. theta energy: -35.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -382.593772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.593772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.593772 (E_RNA) where: Base-Base interactions energy: -245.900 where: short stacking energy: -102.589 Base-Backbone interact. energy: 3.174 local terms energy: -139.867205 where: bonds (distance) C4'-P energy: -40.287 bonds (distance) P-C4' energy: -31.084 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -26.589 tors. eta vs tors. theta energy: -10.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -253.133693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.133693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.133693 (E_RNA) where: Base-Base interactions energy: -115.741 where: short stacking energy: -75.492 Base-Backbone interact. energy: -0.627 local terms energy: -136.765984 where: bonds (distance) C4'-P energy: -35.675 bonds (distance) P-C4' energy: -30.733 flat angles C4'-P-C4' energy: -40.775 flat angles P-C4'-P energy: -9.651 tors. eta vs tors. theta energy: -19.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -253.383136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.383136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.383136 (E_RNA) where: Base-Base interactions energy: -118.003 where: short stacking energy: -66.478 Base-Backbone interact. energy: -0.273 local terms energy: -135.106938 where: bonds (distance) C4'-P energy: -36.925 bonds (distance) P-C4' energy: -30.902 flat angles C4'-P-C4' energy: -38.806 flat angles P-C4'-P energy: -17.723 tors. eta vs tors. theta energy: -10.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -189.065945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.065945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.065945 (E_RNA) where: Base-Base interactions energy: -71.185 where: short stacking energy: -41.877 Base-Backbone interact. energy: -0.323 local terms energy: -117.557559 where: bonds (distance) C4'-P energy: -39.684 bonds (distance) P-C4' energy: -32.740 flat angles C4'-P-C4' energy: -30.345 flat angles P-C4'-P energy: -18.687 tors. eta vs tors. theta energy: 3.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -672.866895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.866895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.866895 (E_RNA) where: Base-Base interactions energy: -463.381 where: short stacking energy: -201.094 Base-Backbone interact. energy: -0.651 local terms energy: -208.834516 where: bonds (distance) C4'-P energy: -34.937 bonds (distance) P-C4' energy: -43.454 flat angles C4'-P-C4' energy: -40.554 flat angles P-C4'-P energy: -27.705 tors. eta vs tors. theta energy: -62.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -632.934145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.934145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.934145 (E_RNA) where: Base-Base interactions energy: -435.562 where: short stacking energy: -176.070 Base-Backbone interact. energy: -1.550 local terms energy: -195.822327 where: bonds (distance) C4'-P energy: -30.090 bonds (distance) P-C4' energy: -39.823 flat angles C4'-P-C4' energy: -41.127 flat angles P-C4'-P energy: -30.310 tors. eta vs tors. theta energy: -54.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -600.755950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.755950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.755950 (E_RNA) where: Base-Base interactions energy: -401.297 where: short stacking energy: -173.677 Base-Backbone interact. energy: -0.294 local terms energy: -199.165253 where: bonds (distance) C4'-P energy: -38.883 bonds (distance) P-C4' energy: -35.383 flat angles C4'-P-C4' energy: -45.904 flat angles P-C4'-P energy: -27.887 tors. eta vs tors. theta energy: -51.109 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: 474 Temperature: 1.050000 Total energy: -582.892675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.892675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.892675 (E_RNA) where: Base-Base interactions energy: -398.648 where: short stacking energy: -163.916 Base-Backbone interact. energy: -0.455 local terms energy: -183.789882 where: bonds (distance) C4'-P energy: -40.565 bonds (distance) P-C4' energy: -41.326 flat angles C4'-P-C4' energy: -36.829 flat angles P-C4'-P energy: -16.295 tors. eta vs tors. theta energy: -48.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -554.044916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.044916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.044916 (E_RNA) where: Base-Base interactions energy: -370.250 where: short stacking energy: -160.889 Base-Backbone interact. energy: -0.833 local terms energy: -182.962571 where: bonds (distance) C4'-P energy: -32.246 bonds (distance) P-C4' energy: -33.303 flat angles C4'-P-C4' energy: -37.726 flat angles P-C4'-P energy: -30.536 tors. eta vs tors. theta energy: -49.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -468.162190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.162190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.162190 (E_RNA) where: Base-Base interactions energy: -321.238 where: short stacking energy: -140.261 Base-Backbone interact. energy: -0.238 local terms energy: -146.686437 where: bonds (distance) C4'-P energy: -26.662 bonds (distance) P-C4' energy: -27.795 flat angles C4'-P-C4' energy: -39.057 flat angles P-C4'-P energy: -22.917 tors. eta vs tors. theta energy: -30.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -397.234199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.234199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.234199 (E_RNA) where: Base-Base interactions energy: -242.042 where: short stacking energy: -119.209 Base-Backbone interact. energy: -1.298 local terms energy: -153.894022 where: bonds (distance) C4'-P energy: -23.540 bonds (distance) P-C4' energy: -41.518 flat angles C4'-P-C4' energy: -37.232 flat angles P-C4'-P energy: -28.196 tors. eta vs tors. theta energy: -23.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -222.916942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.916942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.916942 (E_RNA) where: Base-Base interactions energy: -104.050 where: short stacking energy: -63.620 Base-Backbone interact. energy: 1.908 local terms energy: -120.775292 where: bonds (distance) C4'-P energy: -30.320 bonds (distance) P-C4' energy: -36.920 flat angles C4'-P-C4' energy: -31.433 flat angles P-C4'-P energy: -21.669 tors. eta vs tors. theta energy: -0.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -249.777599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.777599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.777599 (E_RNA) where: Base-Base interactions energy: -139.722 where: short stacking energy: -73.401 Base-Backbone interact. energy: 0.935 local terms energy: -110.990151 where: bonds (distance) C4'-P energy: -24.883 bonds (distance) P-C4' energy: -29.992 flat angles C4'-P-C4' energy: -27.124 flat angles P-C4'-P energy: -21.180 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: 10, replica: 4 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -173.347165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.347165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.347165 (E_RNA) where: Base-Base interactions energy: -67.975 where: short stacking energy: -55.161 Base-Backbone interact. energy: 0.987 local terms energy: -106.360103 where: bonds (distance) C4'-P energy: -28.219 bonds (distance) P-C4' energy: -31.418 flat angles C4'-P-C4' energy: -26.592 flat angles P-C4'-P energy: -12.848 tors. eta vs tors. theta energy: -7.282 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: 1, replica: 10 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -658.280969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.280969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.280969 (E_RNA) where: Base-Base interactions energy: -452.377 where: short stacking energy: -187.244 Base-Backbone interact. energy: -2.269 local terms energy: -203.634089 where: bonds (distance) C4'-P energy: -36.237 bonds (distance) P-C4' energy: -35.911 flat angles C4'-P-C4' energy: -44.648 flat angles P-C4'-P energy: -26.411 tors. eta vs tors. theta energy: -60.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -612.369278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.369278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.369278 (E_RNA) where: Base-Base interactions energy: -411.940 where: short stacking energy: -173.033 Base-Backbone interact. energy: 1.678 local terms energy: -202.107544 where: bonds (distance) C4'-P energy: -39.975 bonds (distance) P-C4' energy: -37.079 flat angles C4'-P-C4' energy: -40.719 flat angles P-C4'-P energy: -31.273 tors. eta vs tors. theta energy: -53.061 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: 3 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -617.861342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.861342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.861342 (E_RNA) where: Base-Base interactions energy: -422.513 where: short stacking energy: -175.016 Base-Backbone interact. energy: -1.588 local terms energy: -193.760956 where: bonds (distance) C4'-P energy: -35.999 bonds (distance) P-C4' energy: -37.015 flat angles C4'-P-C4' energy: -44.362 flat angles P-C4'-P energy: -23.184 tors. eta vs tors. theta energy: -53.201 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: 4, replica: 2 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -585.297436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.297436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.297436 (E_RNA) where: Base-Base interactions energy: -404.914 where: short stacking energy: -164.411 Base-Backbone interact. energy: -2.679 local terms energy: -177.704679 where: bonds (distance) C4'-P energy: -33.983 bonds (distance) P-C4' energy: -33.406 flat angles C4'-P-C4' energy: -34.343 flat angles P-C4'-P energy: -24.932 tors. eta vs tors. theta energy: -51.040 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: 5, replica: 5 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -563.269913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.269913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.269913 (E_RNA) where: Base-Base interactions energy: -390.335 where: short stacking energy: -166.659 Base-Backbone interact. energy: -0.169 local terms energy: -172.765808 where: bonds (distance) C4'-P energy: -37.637 bonds (distance) P-C4' energy: -31.213 flat angles C4'-P-C4' energy: -29.046 flat angles P-C4'-P energy: -28.690 tors. eta vs tors. theta energy: -46.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -418.349005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.349005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.349005 (E_RNA) where: Base-Base interactions energy: -264.762 where: short stacking energy: -131.142 Base-Backbone interact. energy: -1.069 local terms energy: -152.518024 where: bonds (distance) C4'-P energy: -31.884 bonds (distance) P-C4' energy: -35.029 flat angles C4'-P-C4' energy: -26.895 flat angles P-C4'-P energy: -26.569 tors. eta vs tors. theta energy: -32.141 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: 7, replica: 6 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -459.194060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.194060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.194060 (E_RNA) where: Base-Base interactions energy: -310.419 where: short stacking energy: -130.443 Base-Backbone interact. energy: -0.945 local terms energy: -147.829821 where: bonds (distance) C4'-P energy: -33.053 bonds (distance) P-C4' energy: -28.370 flat angles C4'-P-C4' energy: -36.789 flat angles P-C4'-P energy: -21.409 tors. eta vs tors. theta energy: -28.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -277.672660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.672660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.672660 (E_RNA) where: Base-Base interactions energy: -141.700 where: short stacking energy: -76.561 Base-Backbone interact. energy: -1.473 local terms energy: -134.498987 where: bonds (distance) C4'-P energy: -30.438 bonds (distance) P-C4' energy: -34.494 flat angles C4'-P-C4' energy: -35.995 flat angles P-C4'-P energy: -18.266 tors. eta vs tors. theta energy: -15.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -188.585498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.585498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.585498 (E_RNA) where: Base-Base interactions energy: -71.091 where: short stacking energy: -63.291 Base-Backbone interact. energy: 0.079 local terms energy: -117.572831 where: bonds (distance) C4'-P energy: -30.354 bonds (distance) P-C4' energy: -34.099 flat angles C4'-P-C4' energy: -30.565 flat angles P-C4'-P energy: -20.003 tors. eta vs tors. theta energy: -2.552 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: 4 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -172.157410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.157410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.157410 (E_RNA) where: Base-Base interactions energy: -61.911 where: short stacking energy: -48.941 Base-Backbone interact. energy: -0.595 local terms energy: -109.651674 where: bonds (distance) C4'-P energy: -31.161 bonds (distance) P-C4' energy: -28.537 flat angles C4'-P-C4' energy: -32.055 flat angles P-C4'-P energy: -21.139 tors. eta vs tors. theta energy: 3.240 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: 1, replica: 10 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -646.723473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.723473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.723473 (E_RNA) where: Base-Base interactions energy: -443.886 where: short stacking energy: -184.640 Base-Backbone interact. energy: -1.769 local terms energy: -201.067964 where: bonds (distance) C4'-P energy: -33.013 bonds (distance) P-C4' energy: -35.105 flat angles C4'-P-C4' energy: -42.027 flat angles P-C4'-P energy: -31.135 tors. eta vs tors. theta energy: -59.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -608.807327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.807327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.807327 (E_RNA) where: Base-Base interactions energy: -432.610 where: short stacking energy: -186.242 Base-Backbone interact. energy: 0.339 local terms energy: -176.535539 where: bonds (distance) C4'-P energy: -25.801 bonds (distance) P-C4' energy: -37.915 flat angles C4'-P-C4' energy: -38.224 flat angles P-C4'-P energy: -20.026 tors. eta vs tors. theta energy: -54.569 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: 3 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -630.434836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.434836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.434836 (E_RNA) where: Base-Base interactions energy: -432.145 where: short stacking energy: -165.870 Base-Backbone interact. energy: -0.086 local terms energy: -198.204400 where: bonds (distance) C4'-P energy: -39.257 bonds (distance) P-C4' energy: -40.647 flat angles C4'-P-C4' energy: -38.484 flat angles P-C4'-P energy: -24.723 tors. eta vs tors. theta energy: -55.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -566.749767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.749767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.749767 (E_RNA) where: Base-Base interactions energy: -390.334 where: short stacking energy: -155.979 Base-Backbone interact. energy: -1.640 local terms energy: -174.775771 where: bonds (distance) C4'-P energy: -29.448 bonds (distance) P-C4' energy: -30.960 flat angles C4'-P-C4' energy: -37.368 flat angles P-C4'-P energy: -29.071 tors. eta vs tors. theta energy: -47.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -559.913210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.913210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.913210 (E_RNA) where: Base-Base interactions energy: -382.301 where: short stacking energy: -152.046 Base-Backbone interact. energy: -0.043 local terms energy: -177.568283 where: bonds (distance) C4'-P energy: -37.761 bonds (distance) P-C4' energy: -34.872 flat angles C4'-P-C4' energy: -39.774 flat angles P-C4'-P energy: -21.436 tors. eta vs tors. theta energy: -43.725 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: 8 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -430.129270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.129270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.129270 (E_RNA) where: Base-Base interactions energy: -267.238 where: short stacking energy: -116.477 Base-Backbone interact. energy: -1.255 local terms energy: -161.635658 where: bonds (distance) C4'-P energy: -36.675 bonds (distance) P-C4' energy: -33.544 flat angles C4'-P-C4' energy: -38.744 flat angles P-C4'-P energy: -24.039 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: 7, replica: 6 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -437.227015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.227015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.227015 (E_RNA) where: Base-Base interactions energy: -298.168 where: short stacking energy: -126.953 Base-Backbone interact. energy: -0.114 local terms energy: -138.944903 where: bonds (distance) C4'-P energy: -21.654 bonds (distance) P-C4' energy: -33.186 flat angles C4'-P-C4' energy: -41.865 flat angles P-C4'-P energy: -13.800 tors. eta vs tors. theta energy: -28.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -295.687560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.687560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.687560 (E_RNA) where: Base-Base interactions energy: -168.382 where: short stacking energy: -83.846 Base-Backbone interact. energy: -0.933 local terms energy: -126.372228 where: bonds (distance) C4'-P energy: -30.627 bonds (distance) P-C4' energy: -33.152 flat angles C4'-P-C4' energy: -31.082 flat angles P-C4'-P energy: -10.368 tors. eta vs tors. theta energy: -21.144 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: 9, replica: 1 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -179.237777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.237777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.237777 (E_RNA) where: Base-Base interactions energy: -75.079 where: short stacking energy: -70.547 Base-Backbone interact. energy: -0.621 local terms energy: -103.537499 where: bonds (distance) C4'-P energy: -30.733 bonds (distance) P-C4' energy: -29.566 flat angles C4'-P-C4' energy: -24.922 flat angles P-C4'-P energy: -15.952 tors. eta vs tors. theta energy: -2.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -175.340135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.340135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.340135 (E_RNA) where: Base-Base interactions energy: -58.117 where: short stacking energy: -54.519 Base-Backbone interact. energy: -2.000 local terms energy: -115.223346 where: bonds (distance) C4'-P energy: -32.336 bonds (distance) P-C4' energy: -34.471 flat angles C4'-P-C4' energy: -29.199 flat angles P-C4'-P energy: -15.845 tors. eta vs tors. theta energy: -3.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -640.657544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.657544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.657544 (E_RNA) where: Base-Base interactions energy: -442.942 where: short stacking energy: -189.004 Base-Backbone interact. energy: -0.294 local terms energy: -197.421129 where: bonds (distance) C4'-P energy: -41.475 bonds (distance) P-C4' energy: -38.774 flat angles C4'-P-C4' energy: -36.620 flat angles P-C4'-P energy: -24.852 tors. eta vs tors. theta energy: -55.701 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: 3 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -634.263471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.263471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.263471 (E_RNA) where: Base-Base interactions energy: -447.328 where: short stacking energy: -175.994 Base-Backbone interact. energy: -0.375 local terms energy: -186.560588 where: bonds (distance) C4'-P energy: -35.577 bonds (distance) P-C4' energy: -28.771 flat angles C4'-P-C4' energy: -36.122 flat angles P-C4'-P energy: -27.924 tors. eta vs tors. theta energy: -58.166 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: 7 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -609.447294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.447294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.447294 (E_RNA) where: Base-Base interactions energy: -413.319 where: short stacking energy: -187.625 Base-Backbone interact. energy: -0.471 local terms energy: -195.657134 where: bonds (distance) C4'-P energy: -40.908 bonds (distance) P-C4' energy: -42.918 flat angles C4'-P-C4' energy: -36.816 flat angles P-C4'-P energy: -26.120 tors. eta vs tors. theta energy: -48.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -575.092852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.092852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.092852 (E_RNA) where: Base-Base interactions energy: -396.743 where: short stacking energy: -175.452 Base-Backbone interact. energy: -0.993 local terms energy: -177.356770 where: bonds (distance) C4'-P energy: -27.957 bonds (distance) P-C4' energy: -35.316 flat angles C4'-P-C4' energy: -36.311 flat angles P-C4'-P energy: -29.408 tors. eta vs tors. theta energy: -48.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -573.197746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.197746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.197746 (E_RNA) where: Base-Base interactions energy: -391.066 where: short stacking energy: -172.138 Base-Backbone interact. energy: -0.807 local terms energy: -181.324544 where: bonds (distance) C4'-P energy: -34.968 bonds (distance) P-C4' energy: -31.248 flat angles C4'-P-C4' energy: -34.732 flat angles P-C4'-P energy: -26.370 tors. eta vs tors. theta energy: -54.006 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: 6, replica: 6 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -451.176758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.176758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.176758 (E_RNA) where: Base-Base interactions energy: -292.511 where: short stacking energy: -122.906 Base-Backbone interact. energy: -0.258 local terms energy: -158.407395 where: bonds (distance) C4'-P energy: -40.841 bonds (distance) P-C4' energy: -40.188 flat angles C4'-P-C4' energy: -27.224 flat angles P-C4'-P energy: -23.844 tors. eta vs tors. theta energy: -26.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -422.985888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.985888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.985888 (E_RNA) where: Base-Base interactions energy: -268.404 where: short stacking energy: -115.752 Base-Backbone interact. energy: 0.289 local terms energy: -154.871120 where: bonds (distance) C4'-P energy: -41.099 bonds (distance) P-C4' energy: -36.739 flat angles C4'-P-C4' energy: -30.135 flat angles P-C4'-P energy: -20.204 tors. eta vs tors. theta energy: -26.695 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: 1 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -195.421963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.421963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.421963 (E_RNA) where: Base-Base interactions energy: -77.790 where: short stacking energy: -77.790 Base-Backbone interact. energy: -0.594 local terms energy: -117.037646 where: bonds (distance) C4'-P energy: -24.065 bonds (distance) P-C4' energy: -33.089 flat angles C4'-P-C4' energy: -31.220 flat angles P-C4'-P energy: -14.112 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: 9, replica: 9 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -265.658623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.658623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.658623 (E_RNA) where: Base-Base interactions energy: -146.710 where: short stacking energy: -81.169 Base-Backbone interact. energy: -1.571 local terms energy: -117.377987 where: bonds (distance) C4'-P energy: -32.864 bonds (distance) P-C4' energy: -26.596 flat angles C4'-P-C4' energy: -32.240 flat angles P-C4'-P energy: -18.338 tors. eta vs tors. theta energy: -7.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -152.804375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.804375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.804375 (E_RNA) where: Base-Base interactions energy: -44.996 where: short stacking energy: -37.979 Base-Backbone interact. energy: 0.770 local terms energy: -108.577842 where: bonds (distance) C4'-P energy: -35.043 bonds (distance) P-C4' energy: -35.983 flat angles C4'-P-C4' energy: -27.721 flat angles P-C4'-P energy: -17.341 tors. eta vs tors. theta energy: 7.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -629.319122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.319122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.319122 (E_RNA) where: Base-Base interactions energy: -423.230 where: short stacking energy: -188.814 Base-Backbone interact. energy: -0.476 local terms energy: -205.613201 where: bonds (distance) C4'-P energy: -32.417 bonds (distance) P-C4' energy: -42.981 flat angles C4'-P-C4' energy: -41.259 flat angles P-C4'-P energy: -30.400 tors. eta vs tors. theta energy: -58.556 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: 3 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -617.577065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.577065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.577065 (E_RNA) where: Base-Base interactions energy: -434.045 where: short stacking energy: -178.354 Base-Backbone interact. energy: -0.633 local terms energy: -182.898793 where: bonds (distance) C4'-P energy: -35.850 bonds (distance) P-C4' energy: -32.805 flat angles C4'-P-C4' energy: -40.128 flat angles P-C4'-P energy: -23.659 tors. eta vs tors. theta energy: -50.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -607.127017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.127017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.127017 (E_RNA) where: Base-Base interactions energy: -423.830 where: short stacking energy: -184.187 Base-Backbone interact. energy: -0.447 local terms energy: -182.850062 where: bonds (distance) C4'-P energy: -36.972 bonds (distance) P-C4' energy: -22.906 flat angles C4'-P-C4' energy: -41.818 flat angles P-C4'-P energy: -24.773 tors. eta vs tors. theta energy: -56.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -577.575345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.575345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.575345 (E_RNA) where: Base-Base interactions energy: -382.272 where: short stacking energy: -162.799 Base-Backbone interact. energy: -1.270 local terms energy: -194.033172 where: bonds (distance) C4'-P energy: -40.955 bonds (distance) P-C4' energy: -37.472 flat angles C4'-P-C4' energy: -39.533 flat angles P-C4'-P energy: -28.806 tors. eta vs tors. theta energy: -47.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -577.227132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.227132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.227132 (E_RNA) where: Base-Base interactions energy: -403.510 where: short stacking energy: -162.096 Base-Backbone interact. energy: 0.125 local terms energy: -173.842231 where: bonds (distance) C4'-P energy: -35.664 bonds (distance) P-C4' energy: -37.555 flat angles C4'-P-C4' energy: -34.974 flat angles P-C4'-P energy: -26.491 tors. eta vs tors. theta energy: -39.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -434.283177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.283177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.283177 (E_RNA) where: Base-Base interactions energy: -277.684 where: short stacking energy: -118.881 Base-Backbone interact. energy: -1.033 local terms energy: -155.566590 where: bonds (distance) C4'-P energy: -32.603 bonds (distance) P-C4' energy: -40.592 flat angles C4'-P-C4' energy: -30.192 flat angles P-C4'-P energy: -19.717 tors. eta vs tors. theta energy: -32.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -411.634606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.634606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.634606 (E_RNA) where: Base-Base interactions energy: -272.919 where: short stacking energy: -120.978 Base-Backbone interact. energy: -0.519 local terms energy: -138.196480 where: bonds (distance) C4'-P energy: -36.978 bonds (distance) P-C4' energy: -29.259 flat angles C4'-P-C4' energy: -31.569 flat angles P-C4'-P energy: -11.598 tors. eta vs tors. theta energy: -28.793 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: 1 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -198.519094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.519094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.519094 (E_RNA) where: Base-Base interactions energy: -83.562 where: short stacking energy: -45.937 Base-Backbone interact. energy: 1.141 local terms energy: -116.097877 where: bonds (distance) C4'-P energy: -34.615 bonds (distance) P-C4' energy: -33.564 flat angles C4'-P-C4' energy: -29.754 flat angles P-C4'-P energy: -19.768 tors. eta vs tors. theta energy: 1.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -198.419266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.419266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.419266 (E_RNA) where: Base-Base interactions energy: -107.385 where: short stacking energy: -60.984 Base-Backbone interact. energy: -0.526 local terms energy: -90.509122 where: bonds (distance) C4'-P energy: -19.942 bonds (distance) P-C4' energy: -28.456 flat angles C4'-P-C4' energy: -21.574 flat angles P-C4'-P energy: -24.526 tors. eta vs tors. theta energy: 3.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -202.390004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.390004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.390004 (E_RNA) where: Base-Base interactions energy: -111.915 where: short stacking energy: -63.185 Base-Backbone interact. energy: -1.567 local terms energy: -88.908052 where: bonds (distance) C4'-P energy: -24.749 bonds (distance) P-C4' energy: -23.252 flat angles C4'-P-C4' energy: -29.052 flat angles P-C4'-P energy: -8.988 tors. eta vs tors. theta energy: -2.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -634.269803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.269803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.269803 (E_RNA) where: Base-Base interactions energy: -433.026 where: short stacking energy: -189.172 Base-Backbone interact. energy: -0.339 local terms energy: -200.904928 where: bonds (distance) C4'-P energy: -36.702 bonds (distance) P-C4' energy: -41.521 flat angles C4'-P-C4' energy: -39.281 flat angles P-C4'-P energy: -27.789 tors. eta vs tors. theta energy: -55.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -638.772265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.772265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.772265 (E_RNA) where: Base-Base interactions energy: -440.978 where: short stacking energy: -187.168 Base-Backbone interact. energy: 0.136 local terms energy: -197.930047 where: bonds (distance) C4'-P energy: -37.368 bonds (distance) P-C4' energy: -38.914 flat angles C4'-P-C4' energy: -42.015 flat angles P-C4'-P energy: -19.679 tors. eta vs tors. theta energy: -59.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -610.131787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.131787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.131787 (E_RNA) where: Base-Base interactions energy: -426.487 where: short stacking energy: -169.924 Base-Backbone interact. energy: -0.369 local terms energy: -183.275916 where: bonds (distance) C4'-P energy: -33.849 bonds (distance) P-C4' energy: -38.093 flat angles C4'-P-C4' energy: -39.757 flat angles P-C4'-P energy: -23.721 tors. eta vs tors. theta energy: -47.856 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: 2 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -578.099826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.099826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.099826 (E_RNA) where: Base-Base interactions energy: -397.136 where: short stacking energy: -153.026 Base-Backbone interact. energy: -1.273 local terms energy: -179.691461 where: bonds (distance) C4'-P energy: -35.672 bonds (distance) P-C4' energy: -41.488 flat angles C4'-P-C4' energy: -37.916 flat angles P-C4'-P energy: -21.798 tors. eta vs tors. theta energy: -42.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -571.842660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.842660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.842660 (E_RNA) where: Base-Base interactions energy: -391.586 where: short stacking energy: -168.853 Base-Backbone interact. energy: -0.098 local terms energy: -180.158656 where: bonds (distance) C4'-P energy: -30.005 bonds (distance) P-C4' energy: -39.716 flat angles C4'-P-C4' energy: -31.962 flat angles P-C4'-P energy: -21.393 tors. eta vs tors. theta energy: -57.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -479.557488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.557488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.557488 (E_RNA) where: Base-Base interactions energy: -330.405 where: short stacking energy: -139.835 Base-Backbone interact. energy: -1.934 local terms energy: -147.219157 where: bonds (distance) C4'-P energy: -34.998 bonds (distance) P-C4' energy: -31.154 flat angles C4'-P-C4' energy: -29.513 flat angles P-C4'-P energy: -22.113 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: 7, replica: 6 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -454.042713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.042713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.042713 (E_RNA) where: Base-Base interactions energy: -306.563 where: short stacking energy: -132.103 Base-Backbone interact. energy: 0.999 local terms energy: -148.478988 where: bonds (distance) C4'-P energy: -31.551 bonds (distance) P-C4' energy: -33.801 flat angles C4'-P-C4' energy: -30.755 flat angles P-C4'-P energy: -24.894 tors. eta vs tors. theta energy: -27.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -239.813273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.813273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.813273 (E_RNA) where: Base-Base interactions energy: -127.902 where: short stacking energy: -76.766 Base-Backbone interact. energy: -1.179 local terms energy: -110.731517 where: bonds (distance) C4'-P energy: -31.839 bonds (distance) P-C4' energy: -28.507 flat angles C4'-P-C4' energy: -27.326 flat angles P-C4'-P energy: -21.609 tors. eta vs tors. theta energy: -1.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -207.784576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.784576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.784576 (E_RNA) where: Base-Base interactions energy: -110.644 where: short stacking energy: -76.174 Base-Backbone interact. energy: -1.035 local terms energy: -96.105728 where: bonds (distance) C4'-P energy: -28.456 bonds (distance) P-C4' energy: -36.881 flat angles C4'-P-C4' energy: -25.675 flat angles P-C4'-P energy: -6.788 tors. eta vs tors. theta energy: 1.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -203.179340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.179340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.179340 (E_RNA) where: Base-Base interactions energy: -100.667 where: short stacking energy: -61.564 Base-Backbone interact. energy: 0.324 local terms energy: -102.836507 where: bonds (distance) C4'-P energy: -31.211 bonds (distance) P-C4' energy: -32.614 flat angles C4'-P-C4' energy: -23.318 flat angles P-C4'-P energy: -15.654 tors. eta vs tors. theta energy: -0.039 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: 480 Temperature: 0.900000 Total energy: -638.608172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.608172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.608172 (E_RNA) where: Base-Base interactions energy: -427.745 where: short stacking energy: -189.388 Base-Backbone interact. energy: 1.441 local terms energy: -212.304656 where: bonds (distance) C4'-P energy: -38.589 bonds (distance) P-C4' energy: -38.441 flat angles C4'-P-C4' energy: -42.692 flat angles P-C4'-P energy: -32.302 tors. eta vs tors. theta energy: -60.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -626.427351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.427351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.427351 (E_RNA) where: Base-Base interactions energy: -439.891 where: short stacking energy: -184.755 Base-Backbone interact. energy: -0.941 local terms energy: -185.595954 where: bonds (distance) C4'-P energy: -24.875 bonds (distance) P-C4' energy: -35.934 flat angles C4'-P-C4' energy: -40.695 flat angles P-C4'-P energy: -27.901 tors. eta vs tors. theta energy: -56.191 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: 3 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -615.277391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.277391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.277391 (E_RNA) where: Base-Base interactions energy: -429.528 where: short stacking energy: -173.210 Base-Backbone interact. energy: -0.496 local terms energy: -185.252923 where: bonds (distance) C4'-P energy: -33.881 bonds (distance) P-C4' energy: -39.263 flat angles C4'-P-C4' energy: -42.344 flat angles P-C4'-P energy: -27.099 tors. eta vs tors. theta energy: -42.665 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: 480 Temperature: 1.050000 Total energy: -565.351220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.351220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.351220 (E_RNA) where: Base-Base interactions energy: -390.136 where: short stacking energy: -157.475 Base-Backbone interact. energy: 0.121 local terms energy: -175.335993 where: bonds (distance) C4'-P energy: -30.784 bonds (distance) P-C4' energy: -43.452 flat angles C4'-P-C4' energy: -28.036 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: -49.354 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: 7 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -586.542117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.542117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.542117 (E_RNA) where: Base-Base interactions energy: -401.987 where: short stacking energy: -174.881 Base-Backbone interact. energy: -0.403 local terms energy: -184.152232 where: bonds (distance) C4'-P energy: -31.817 bonds (distance) P-C4' energy: -32.758 flat angles C4'-P-C4' energy: -40.777 flat angles P-C4'-P energy: -27.856 tors. eta vs tors. theta energy: -50.943 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: 6, replica: 8 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -468.757739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.757739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.757739 (E_RNA) where: Base-Base interactions energy: -299.882 where: short stacking energy: -123.648 Base-Backbone interact. energy: -0.681 local terms energy: -168.194545 where: bonds (distance) C4'-P energy: -40.087 bonds (distance) P-C4' energy: -31.824 flat angles C4'-P-C4' energy: -35.589 flat angles P-C4'-P energy: -28.336 tors. eta vs tors. theta energy: -32.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -424.000531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.000531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.000531 (E_RNA) where: Base-Base interactions energy: -285.379 where: short stacking energy: -112.041 Base-Backbone interact. energy: -1.348 local terms energy: -137.273809 where: bonds (distance) C4'-P energy: -15.331 bonds (distance) P-C4' energy: -38.010 flat angles C4'-P-C4' energy: -32.633 flat angles P-C4'-P energy: -28.745 tors. eta vs tors. theta energy: -22.554 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: 4 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -203.068457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.068457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.068457 (E_RNA) where: Base-Base interactions energy: -84.555 where: short stacking energy: -67.115 Base-Backbone interact. energy: -1.752 local terms energy: -116.761378 where: bonds (distance) C4'-P energy: -28.194 bonds (distance) P-C4' energy: -35.735 flat angles C4'-P-C4' energy: -25.091 flat angles P-C4'-P energy: -19.116 tors. eta vs tors. theta energy: -8.626 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: 1 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -175.160618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.160618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.160618 (E_RNA) where: Base-Base interactions energy: -67.654 where: short stacking energy: -36.662 Base-Backbone interact. energy: -0.529 local terms energy: -106.977285 where: bonds (distance) C4'-P energy: -29.880 bonds (distance) P-C4' energy: -36.685 flat angles C4'-P-C4' energy: -26.015 flat angles P-C4'-P energy: -19.912 tors. eta vs tors. theta energy: 5.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -175.374463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.374463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.374463 (E_RNA) where: Base-Base interactions energy: -64.427 where: short stacking energy: -40.180 Base-Backbone interact. energy: -1.599 local terms energy: -109.348875 where: bonds (distance) C4'-P energy: -34.973 bonds (distance) P-C4' energy: -41.055 flat angles C4'-P-C4' energy: -24.567 flat angles P-C4'-P energy: -6.925 tors. eta vs tors. theta energy: -1.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -665.679976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.679976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.679976 (E_RNA) where: Base-Base interactions energy: -455.324 where: short stacking energy: -191.393 Base-Backbone interact. energy: -0.388 local terms energy: -209.967855 where: bonds (distance) C4'-P energy: -43.227 bonds (distance) P-C4' energy: -38.403 flat angles C4'-P-C4' energy: -39.091 flat angles P-C4'-P energy: -28.352 tors. eta vs tors. theta energy: -60.894 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: 3 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -636.961544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.961544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.961544 (E_RNA) where: Base-Base interactions energy: -440.084 where: short stacking energy: -179.066 Base-Backbone interact. energy: -0.505 local terms energy: -196.372059 where: bonds (distance) C4'-P energy: -34.018 bonds (distance) P-C4' energy: -44.853 flat angles C4'-P-C4' energy: -41.192 flat angles P-C4'-P energy: -25.879 tors. eta vs tors. theta energy: -50.429 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: 10 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -598.793998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.793998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.793998 (E_RNA) where: Base-Base interactions energy: -412.026 where: short stacking energy: -182.775 Base-Backbone interact. energy: 1.017 local terms energy: -187.785065 where: bonds (distance) C4'-P energy: -29.698 bonds (distance) P-C4' energy: -35.407 flat angles C4'-P-C4' energy: -38.588 flat angles P-C4'-P energy: -29.255 tors. eta vs tors. theta energy: -54.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -573.113395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.113395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.113395 (E_RNA) where: Base-Base interactions energy: -382.358 where: short stacking energy: -158.886 Base-Backbone interact. energy: -0.088 local terms energy: -190.667929 where: bonds (distance) C4'-P energy: -40.091 bonds (distance) P-C4' energy: -36.475 flat angles C4'-P-C4' energy: -37.056 flat angles P-C4'-P energy: -24.446 tors. eta vs tors. theta energy: -52.600 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: 5, replica: 2 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -565.394178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.394178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.394178 (E_RNA) where: Base-Base interactions energy: -396.468 where: short stacking energy: -169.328 Base-Backbone interact. energy: -0.708 local terms energy: -168.218340 where: bonds (distance) C4'-P energy: -35.250 bonds (distance) P-C4' energy: -27.529 flat angles C4'-P-C4' energy: -33.133 flat angles P-C4'-P energy: -28.531 tors. eta vs tors. theta energy: -43.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -461.397767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.397767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.397767 (E_RNA) where: Base-Base interactions energy: -309.171 where: short stacking energy: -133.396 Base-Backbone interact. energy: -1.105 local terms energy: -151.120850 where: bonds (distance) C4'-P energy: -28.336 bonds (distance) P-C4' energy: -33.288 flat angles C4'-P-C4' energy: -39.782 flat angles P-C4'-P energy: -15.721 tors. eta vs tors. theta energy: -33.992 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: 8 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -437.264400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.264400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.264400 (E_RNA) where: Base-Base interactions energy: -280.375 where: short stacking energy: -123.242 Base-Backbone interact. energy: -0.002 local terms energy: -156.886633 where: bonds (distance) C4'-P energy: -42.198 bonds (distance) P-C4' energy: -29.328 flat angles C4'-P-C4' energy: -38.363 flat angles P-C4'-P energy: -24.837 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: 4 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -202.967181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.967181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.967181 (E_RNA) where: Base-Base interactions energy: -90.663 where: short stacking energy: -62.952 Base-Backbone interact. energy: -0.958 local terms energy: -111.346211 where: bonds (distance) C4'-P energy: -29.211 bonds (distance) P-C4' energy: -34.945 flat angles C4'-P-C4' energy: -25.345 flat angles P-C4'-P energy: -10.463 tors. eta vs tors. theta energy: -11.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -186.560015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.560015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.560015 (E_RNA) where: Base-Base interactions energy: -80.401 where: short stacking energy: -48.828 Base-Backbone interact. energy: -1.043 local terms energy: -105.116075 where: bonds (distance) C4'-P energy: -28.914 bonds (distance) P-C4' energy: -33.004 flat angles C4'-P-C4' energy: -29.335 flat angles P-C4'-P energy: -10.786 tors. eta vs tors. theta energy: -3.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -167.865060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.865060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.865060 (E_RNA) where: Base-Base interactions energy: -66.173 where: short stacking energy: -31.470 Base-Backbone interact. energy: -0.720 local terms energy: -100.972132 where: bonds (distance) C4'-P energy: -28.009 bonds (distance) P-C4' energy: -32.316 flat angles C4'-P-C4' energy: -41.655 flat angles P-C4'-P energy: -5.379 tors. eta vs tors. theta energy: 6.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -672.204612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.204612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.204612 (E_RNA) where: Base-Base interactions energy: -462.317 where: short stacking energy: -190.677 Base-Backbone interact. energy: -0.543 local terms energy: -209.344715 where: bonds (distance) C4'-P energy: -45.367 bonds (distance) P-C4' energy: -34.789 flat angles C4'-P-C4' energy: -42.663 flat angles P-C4'-P energy: -31.339 tors. eta vs tors. theta energy: -55.187 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: 3 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -622.720389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.720389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.720389 (E_RNA) where: Base-Base interactions energy: -443.728 where: short stacking energy: -169.965 Base-Backbone interact. energy: -0.550 local terms energy: -178.442847 where: bonds (distance) C4'-P energy: -37.841 bonds (distance) P-C4' energy: -33.199 flat angles C4'-P-C4' energy: -39.242 flat angles P-C4'-P energy: -19.412 tors. eta vs tors. theta energy: -48.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -586.671919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.671919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.671919 (E_RNA) where: Base-Base interactions energy: -392.898 where: short stacking energy: -175.948 Base-Backbone interact. energy: -0.074 local terms energy: -193.699890 where: bonds (distance) C4'-P energy: -42.788 bonds (distance) P-C4' energy: -39.258 flat angles C4'-P-C4' energy: -35.872 flat angles P-C4'-P energy: -19.889 tors. eta vs tors. theta energy: -55.892 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: 4, replica: 10 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -590.819534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.819534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.819534 (E_RNA) where: Base-Base interactions energy: -413.708 where: short stacking energy: -182.636 Base-Backbone interact. energy: 0.711 local terms energy: -177.821965 where: bonds (distance) C4'-P energy: -28.385 bonds (distance) P-C4' energy: -30.830 flat angles C4'-P-C4' energy: -36.451 flat angles P-C4'-P energy: -27.357 tors. eta vs tors. theta energy: -54.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -565.093151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.093151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.093151 (E_RNA) where: Base-Base interactions energy: -384.017 where: short stacking energy: -146.418 Base-Backbone interact. energy: 2.284 local terms energy: -183.360187 where: bonds (distance) C4'-P energy: -36.966 bonds (distance) P-C4' energy: -37.481 flat angles C4'-P-C4' energy: -39.609 flat angles P-C4'-P energy: -25.630 tors. eta vs tors. theta energy: -43.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -474.506379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.506379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.506379 (E_RNA) where: Base-Base interactions energy: -329.471 where: short stacking energy: -140.813 Base-Backbone interact. energy: -0.460 local terms energy: -144.575550 where: bonds (distance) C4'-P energy: -24.141 bonds (distance) P-C4' energy: -34.408 flat angles C4'-P-C4' energy: -32.803 flat angles P-C4'-P energy: -21.195 tors. eta vs tors. theta energy: -32.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -437.771156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.771156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.771156 (E_RNA) where: Base-Base interactions energy: -289.550 where: short stacking energy: -140.049 Base-Backbone interact. energy: 0.215 local terms energy: -148.436352 where: bonds (distance) C4'-P energy: -22.026 bonds (distance) P-C4' energy: -42.131 flat angles C4'-P-C4' energy: -34.367 flat angles P-C4'-P energy: -14.673 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: 8, replica: 4 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -208.551130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.551130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.551130 (E_RNA) where: Base-Base interactions energy: -101.454 where: short stacking energy: -81.962 Base-Backbone interact. energy: 0.051 local terms energy: -107.148122 where: bonds (distance) C4'-P energy: -34.171 bonds (distance) P-C4' energy: -25.643 flat angles C4'-P-C4' energy: -28.387 flat angles P-C4'-P energy: -14.005 tors. eta vs tors. theta energy: -4.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -190.882890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.882890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.882890 (E_RNA) where: Base-Base interactions energy: -72.907 where: short stacking energy: -69.506 Base-Backbone interact. energy: 2.466 local terms energy: -120.442697 where: bonds (distance) C4'-P energy: -38.755 bonds (distance) P-C4' energy: -37.005 flat angles C4'-P-C4' energy: -29.711 flat angles P-C4'-P energy: -12.398 tors. eta vs tors. theta energy: -2.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -168.112177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.112177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.112177 (E_RNA) where: Base-Base interactions energy: -57.410 where: short stacking energy: -35.447 Base-Backbone interact. energy: -0.052 local terms energy: -110.650494 where: bonds (distance) C4'-P energy: -31.591 bonds (distance) P-C4' energy: -30.186 flat angles C4'-P-C4' energy: -25.760 flat angles P-C4'-P energy: -21.712 tors. eta vs tors. theta energy: -1.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -674.698187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.698187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.698187 (E_RNA) where: Base-Base interactions energy: -459.490 where: short stacking energy: -192.017 Base-Backbone interact. energy: -0.935 local terms energy: -214.273594 where: bonds (distance) C4'-P energy: -37.328 bonds (distance) P-C4' energy: -39.333 flat angles C4'-P-C4' energy: -44.353 flat angles P-C4'-P energy: -33.322 tors. eta vs tors. theta energy: -59.938 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: 2, replica: 3 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -627.575130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.575130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.575130 (E_RNA) where: Base-Base interactions energy: -429.295 where: short stacking energy: -178.353 Base-Backbone interact. energy: -1.850 local terms energy: -196.429632 where: bonds (distance) C4'-P energy: -35.143 bonds (distance) P-C4' energy: -39.085 flat angles C4'-P-C4' energy: -41.891 flat angles P-C4'-P energy: -29.834 tors. eta vs tors. theta energy: -50.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -587.125084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.125084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.125084 (E_RNA) where: Base-Base interactions energy: -399.719 where: short stacking energy: -174.937 Base-Backbone interact. energy: -2.007 local terms energy: -185.398540 where: bonds (distance) C4'-P energy: -31.307 bonds (distance) P-C4' energy: -37.416 flat angles C4'-P-C4' energy: -38.700 flat angles P-C4'-P energy: -24.123 tors. eta vs tors. theta energy: -53.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -562.033968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.033968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.033968 (E_RNA) where: Base-Base interactions energy: -378.294 where: short stacking energy: -161.576 Base-Backbone interact. energy: -1.564 local terms energy: -182.175804 where: bonds (distance) C4'-P energy: -36.830 bonds (distance) P-C4' energy: -27.332 flat angles C4'-P-C4' energy: -37.444 flat angles P-C4'-P energy: -27.948 tors. eta vs tors. theta energy: -52.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -566.246943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.246943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.246943 (E_RNA) where: Base-Base interactions energy: -377.315 where: short stacking energy: -158.999 Base-Backbone interact. energy: -0.048 local terms energy: -188.883345 where: bonds (distance) C4'-P energy: -35.337 bonds (distance) P-C4' energy: -35.850 flat angles C4'-P-C4' energy: -37.795 flat angles P-C4'-P energy: -30.386 tors. eta vs tors. theta energy: -49.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -419.764692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.764692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.764692 (E_RNA) where: Base-Base interactions energy: -272.248 where: short stacking energy: -126.153 Base-Backbone interact. energy: -0.252 local terms energy: -147.264451 where: bonds (distance) C4'-P energy: -35.965 bonds (distance) P-C4' energy: -30.442 flat angles C4'-P-C4' energy: -30.813 flat angles P-C4'-P energy: -24.544 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: 7, replica: 6 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -443.722339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.722339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.722339 (E_RNA) where: Base-Base interactions energy: -286.851 where: short stacking energy: -124.029 Base-Backbone interact. energy: 0.663 local terms energy: -157.534288 where: bonds (distance) C4'-P energy: -36.217 bonds (distance) P-C4' energy: -37.903 flat angles C4'-P-C4' energy: -38.244 flat angles P-C4'-P energy: -16.529 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: 8, replica: 4 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -248.308506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.308506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.308506 (E_RNA) where: Base-Base interactions energy: -114.924 where: short stacking energy: -82.629 Base-Backbone interact. energy: 2.283 local terms energy: -135.667389 where: bonds (distance) C4'-P energy: -33.961 bonds (distance) P-C4' energy: -34.697 flat angles C4'-P-C4' energy: -32.263 flat angles P-C4'-P energy: -21.852 tors. eta vs tors. theta energy: -12.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -185.028854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.028854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.028854 (E_RNA) where: Base-Base interactions energy: -66.732 where: short stacking energy: -66.024 Base-Backbone interact. energy: 0.035 local terms energy: -118.331631 where: bonds (distance) C4'-P energy: -36.194 bonds (distance) P-C4' energy: -27.430 flat angles C4'-P-C4' energy: -31.066 flat angles P-C4'-P energy: -21.227 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: 10, replica: 9 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -185.131434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.131434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.131434 (E_RNA) where: Base-Base interactions energy: -72.452 where: short stacking energy: -66.975 Base-Backbone interact. energy: 1.740 local terms energy: -114.419650 where: bonds (distance) C4'-P energy: -29.223 bonds (distance) P-C4' energy: -21.742 flat angles C4'-P-C4' energy: -30.514 flat angles P-C4'-P energy: -26.668 tors. eta vs tors. theta energy: -6.273 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: 3 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -639.634100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.634100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.634100 (E_RNA) where: Base-Base interactions energy: -445.440 where: short stacking energy: -192.861 Base-Backbone interact. energy: -1.033 local terms energy: -193.160601 where: bonds (distance) C4'-P energy: -30.906 bonds (distance) P-C4' energy: -32.633 flat angles C4'-P-C4' energy: -43.550 flat angles P-C4'-P energy: -32.437 tors. eta vs tors. theta energy: -53.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -660.312588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.312588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.312588 (E_RNA) where: Base-Base interactions energy: -458.684 where: short stacking energy: -191.652 Base-Backbone interact. energy: -0.919 local terms energy: -200.709777 where: bonds (distance) C4'-P energy: -32.938 bonds (distance) P-C4' energy: -36.070 flat angles C4'-P-C4' energy: -42.079 flat angles P-C4'-P energy: -29.920 tors. eta vs tors. theta energy: -59.702 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: 7 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -594.505552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.505552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.505552 (E_RNA) where: Base-Base interactions energy: -400.317 where: short stacking energy: -174.801 Base-Backbone interact. energy: -1.314 local terms energy: -192.874691 where: bonds (distance) C4'-P energy: -35.091 bonds (distance) P-C4' energy: -38.897 flat angles C4'-P-C4' energy: -40.492 flat angles P-C4'-P energy: -26.408 tors. eta vs tors. theta energy: -51.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -568.799540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.799540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.799540 (E_RNA) where: Base-Base interactions energy: -384.902 where: short stacking energy: -168.795 Base-Backbone interact. energy: 1.067 local terms energy: -184.963713 where: bonds (distance) C4'-P energy: -31.549 bonds (distance) P-C4' energy: -39.641 flat angles C4'-P-C4' energy: -33.649 flat angles P-C4'-P energy: -25.478 tors. eta vs tors. theta energy: -54.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -570.522796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.522796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.522796 (E_RNA) where: Base-Base interactions energy: -389.643 where: short stacking energy: -167.063 Base-Backbone interact. energy: -0.584 local terms energy: -180.295045 where: bonds (distance) C4'-P energy: -25.011 bonds (distance) P-C4' energy: -36.172 flat angles C4'-P-C4' energy: -40.304 flat angles P-C4'-P energy: -30.225 tors. eta vs tors. theta energy: -48.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -434.318772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.318772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.318772 (E_RNA) where: Base-Base interactions energy: -284.330 where: short stacking energy: -142.892 Base-Backbone interact. energy: 2.386 local terms energy: -152.374694 where: bonds (distance) C4'-P energy: -36.805 bonds (distance) P-C4' energy: -32.756 flat angles C4'-P-C4' energy: -27.795 flat angles P-C4'-P energy: -25.915 tors. eta vs tors. theta energy: -29.104 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: 6 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -442.197005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.197005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.197005 (E_RNA) where: Base-Base interactions energy: -299.535 where: short stacking energy: -132.728 Base-Backbone interact. energy: 4.141 local terms energy: -146.803512 where: bonds (distance) C4'-P energy: -37.785 bonds (distance) P-C4' energy: -33.342 flat angles C4'-P-C4' energy: -30.714 flat angles P-C4'-P energy: -23.099 tors. eta vs tors. theta energy: -21.863 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: 4 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -245.615415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.615415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.615415 (E_RNA) where: Base-Base interactions energy: -125.367 where: short stacking energy: -53.503 Base-Backbone interact. energy: -1.041 local terms energy: -119.206582 where: bonds (distance) C4'-P energy: -25.869 bonds (distance) P-C4' energy: -37.340 flat angles C4'-P-C4' energy: -28.971 flat angles P-C4'-P energy: -23.467 tors. eta vs tors. theta energy: -3.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -188.911459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.911459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.911459 (E_RNA) where: Base-Base interactions energy: -85.861 where: short stacking energy: -64.351 Base-Backbone interact. energy: -2.293 local terms energy: -100.756613 where: bonds (distance) C4'-P energy: -22.692 bonds (distance) P-C4' energy: -27.119 flat angles C4'-P-C4' energy: -32.756 flat angles P-C4'-P energy: -12.670 tors. eta vs tors. theta energy: -5.519 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: 1 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -169.525563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.525563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.525563 (E_RNA) where: Base-Base interactions energy: -57.238 where: short stacking energy: -54.949 Base-Backbone interact. energy: -0.933 local terms energy: -111.354455 where: bonds (distance) C4'-P energy: -37.527 bonds (distance) P-C4' energy: -33.428 flat angles C4'-P-C4' energy: -32.694 flat angles P-C4'-P energy: -7.102 tors. eta vs tors. theta energy: -0.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -631.567770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.567770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.567770 (E_RNA) where: Base-Base interactions energy: -440.652 where: short stacking energy: -177.492 Base-Backbone interact. energy: -2.117 local terms energy: -188.798943 where: bonds (distance) C4'-P energy: -31.188 bonds (distance) P-C4' energy: -37.806 flat angles C4'-P-C4' energy: -44.287 flat angles P-C4'-P energy: -22.538 tors. eta vs tors. theta energy: -52.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -660.266059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.266059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.266059 (E_RNA) where: Base-Base interactions energy: -454.871 where: short stacking energy: -193.002 Base-Backbone interact. energy: -0.160 local terms energy: -205.234304 where: bonds (distance) C4'-P energy: -39.702 bonds (distance) P-C4' energy: -34.932 flat angles C4'-P-C4' energy: -44.239 flat angles P-C4'-P energy: -31.618 tors. eta vs tors. theta energy: -54.743 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: 7 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -587.896485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.896485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.896485 (E_RNA) where: Base-Base interactions energy: -402.563 where: short stacking energy: -172.215 Base-Backbone interact. energy: -2.723 local terms energy: -182.610958 where: bonds (distance) C4'-P energy: -31.467 bonds (distance) P-C4' energy: -37.518 flat angles C4'-P-C4' energy: -32.175 flat angles P-C4'-P energy: -30.055 tors. eta vs tors. theta energy: -51.397 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: 10 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -591.404577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.404577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.404577 (E_RNA) where: Base-Base interactions energy: -405.907 where: short stacking energy: -187.331 Base-Backbone interact. energy: 0.214 local terms energy: -185.712312 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -37.258 flat angles C4'-P-C4' energy: -41.399 flat angles P-C4'-P energy: -27.662 tors. eta vs tors. theta energy: -54.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -549.794436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.794436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.794436 (E_RNA) where: Base-Base interactions energy: -370.892 where: short stacking energy: -146.239 Base-Backbone interact. energy: -3.999 local terms energy: -174.903224 where: bonds (distance) C4'-P energy: -37.657 bonds (distance) P-C4' energy: -30.721 flat angles C4'-P-C4' energy: -31.737 flat angles P-C4'-P energy: -25.048 tors. eta vs tors. theta energy: -49.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -445.138894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.138894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.138894 (E_RNA) where: Base-Base interactions energy: -301.265 where: short stacking energy: -119.957 Base-Backbone interact. energy: 0.127 local terms energy: -144.001018 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -33.888 flat angles C4'-P-C4' energy: -40.220 flat angles P-C4'-P energy: -24.097 tors. eta vs tors. theta energy: -23.018 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: 7, replica: 8 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -417.024041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.024041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.024041 (E_RNA) where: Base-Base interactions energy: -272.540 where: short stacking energy: -126.286 Base-Backbone interact. energy: -1.184 local terms energy: -143.300258 where: bonds (distance) C4'-P energy: -34.756 bonds (distance) P-C4' energy: -36.462 flat angles C4'-P-C4' energy: -26.248 flat angles P-C4'-P energy: -22.930 tors. eta vs tors. theta energy: -22.904 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: 4 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -266.397431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.397431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.397431 (E_RNA) where: Base-Base interactions energy: -155.829 where: short stacking energy: -67.624 Base-Backbone interact. energy: -0.684 local terms energy: -109.884123 where: bonds (distance) C4'-P energy: -29.052 bonds (distance) P-C4' energy: -36.195 flat angles C4'-P-C4' energy: -21.975 flat angles P-C4'-P energy: -13.599 tors. eta vs tors. theta energy: -9.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -178.512113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.512113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.512113 (E_RNA) where: Base-Base interactions energy: -71.834 where: short stacking energy: -46.895 Base-Backbone interact. energy: -0.663 local terms energy: -106.015203 where: bonds (distance) C4'-P energy: -35.826 bonds (distance) P-C4' energy: -30.512 flat angles C4'-P-C4' energy: -28.800 flat angles P-C4'-P energy: -17.278 tors. eta vs tors. theta energy: 6.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -172.366181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.366181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.366181 (E_RNA) where: Base-Base interactions energy: -54.783 where: short stacking energy: -39.887 Base-Backbone interact. energy: 4.260 local terms energy: -121.842809 where: bonds (distance) C4'-P energy: -31.134 bonds (distance) P-C4' energy: -37.465 flat angles C4'-P-C4' energy: -31.702 flat angles P-C4'-P energy: -26.600 tors. eta vs tors. theta energy: 5.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -662.233042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.233042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.233042 (E_RNA) where: Base-Base interactions energy: -456.649 where: short stacking energy: -198.637 Base-Backbone interact. energy: -1.043 local terms energy: -204.541772 where: bonds (distance) C4'-P energy: -38.495 bonds (distance) P-C4' energy: -32.954 flat angles C4'-P-C4' energy: -39.762 flat angles P-C4'-P energy: -31.554 tors. eta vs tors. theta energy: -61.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -633.498017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.498017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.498017 (E_RNA) where: Base-Base interactions energy: -447.610 where: short stacking energy: -182.833 Base-Backbone interact. energy: -0.486 local terms energy: -185.402907 where: bonds (distance) C4'-P energy: -35.002 bonds (distance) P-C4' energy: -36.120 flat angles C4'-P-C4' energy: -39.580 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -51.185 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: 7 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -592.821094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.821094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.821094 (E_RNA) where: Base-Base interactions energy: -398.595 where: short stacking energy: -172.853 Base-Backbone interact. energy: -0.633 local terms energy: -193.593515 where: bonds (distance) C4'-P energy: -32.819 bonds (distance) P-C4' energy: -41.655 flat angles C4'-P-C4' energy: -39.646 flat angles P-C4'-P energy: -29.114 tors. eta vs tors. theta energy: -50.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -595.281100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.281100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.281100 (E_RNA) where: Base-Base interactions energy: -408.382 where: short stacking energy: -181.978 Base-Backbone interact. energy: 0.629 local terms energy: -187.528936 where: bonds (distance) C4'-P energy: -33.952 bonds (distance) P-C4' energy: -33.554 flat angles C4'-P-C4' energy: -32.299 flat angles P-C4'-P energy: -32.457 tors. eta vs tors. theta energy: -55.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -540.395492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.395492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.395492 (E_RNA) where: Base-Base interactions energy: -366.389 where: short stacking energy: -147.346 Base-Backbone interact. energy: -1.051 local terms energy: -172.955441 where: bonds (distance) C4'-P energy: -37.986 bonds (distance) P-C4' energy: -32.770 flat angles C4'-P-C4' energy: -35.750 flat angles P-C4'-P energy: -21.395 tors. eta vs tors. theta energy: -45.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -458.914878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.914878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.914878 (E_RNA) where: Base-Base interactions energy: -315.811 where: short stacking energy: -146.347 Base-Backbone interact. energy: -0.698 local terms energy: -142.406312 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -32.618 flat angles C4'-P-C4' energy: -31.843 flat angles P-C4'-P energy: -22.833 tors. eta vs tors. theta energy: -30.850 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: 8 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -443.924532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.924532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.924532 (E_RNA) where: Base-Base interactions energy: -291.005 where: short stacking energy: -132.409 Base-Backbone interact. energy: -0.472 local terms energy: -152.447732 where: bonds (distance) C4'-P energy: -36.066 bonds (distance) P-C4' energy: -32.872 flat angles C4'-P-C4' energy: -31.721 flat angles P-C4'-P energy: -23.776 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: 8, replica: 4 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -292.284122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.284122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.284122 (E_RNA) where: Base-Base interactions energy: -189.060 where: short stacking energy: -99.049 Base-Backbone interact. energy: 1.472 local terms energy: -104.695615 where: bonds (distance) C4'-P energy: -31.428 bonds (distance) P-C4' energy: -30.013 flat angles C4'-P-C4' energy: -26.519 flat angles P-C4'-P energy: -11.028 tors. eta vs tors. theta energy: -5.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -217.039977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.039977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.039977 (E_RNA) where: Base-Base interactions energy: -97.828 where: short stacking energy: -66.589 Base-Backbone interact. energy: -0.252 local terms energy: -118.959549 where: bonds (distance) C4'-P energy: -25.235 bonds (distance) P-C4' energy: -33.846 flat angles C4'-P-C4' energy: -32.647 flat angles P-C4'-P energy: -13.229 tors. eta vs tors. theta energy: -14.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -182.578066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.578066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.578066 (E_RNA) where: Base-Base interactions energy: -90.267 where: short stacking energy: -61.990 Base-Backbone interact. energy: 0.978 local terms energy: -93.288590 where: bonds (distance) C4'-P energy: -24.601 bonds (distance) P-C4' energy: -35.443 flat angles C4'-P-C4' energy: -23.692 flat angles P-C4'-P energy: -11.411 tors. eta vs tors. theta energy: 1.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -650.712816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.712816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.712816 (E_RNA) where: Base-Base interactions energy: -449.712 where: short stacking energy: -199.631 Base-Backbone interact. energy: -0.157 local terms energy: -200.844191 where: bonds (distance) C4'-P energy: -40.382 bonds (distance) P-C4' energy: -29.804 flat angles C4'-P-C4' energy: -40.779 flat angles P-C4'-P energy: -28.771 tors. eta vs tors. theta energy: -61.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -633.944310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.944310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.944310 (E_RNA) where: Base-Base interactions energy: -440.919 where: short stacking energy: -184.835 Base-Backbone interact. energy: -1.929 local terms energy: -191.096366 where: bonds (distance) C4'-P energy: -33.340 bonds (distance) P-C4' energy: -36.819 flat angles C4'-P-C4' energy: -41.368 flat angles P-C4'-P energy: -26.630 tors. eta vs tors. theta energy: -52.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -592.857977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.857977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.857977 (E_RNA) where: Base-Base interactions energy: -398.390 where: short stacking energy: -177.557 Base-Backbone interact. energy: -0.047 local terms energy: -194.421398 where: bonds (distance) C4'-P energy: -40.596 bonds (distance) P-C4' energy: -38.600 flat angles C4'-P-C4' energy: -37.734 flat angles P-C4'-P energy: -26.047 tors. eta vs tors. theta energy: -51.445 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: 4, replica: 10 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -608.783941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.783941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.783941 (E_RNA) where: Base-Base interactions energy: -414.978 where: short stacking energy: -191.523 Base-Backbone interact. energy: -0.718 local terms energy: -193.087030 where: bonds (distance) C4'-P energy: -33.763 bonds (distance) P-C4' energy: -28.295 flat angles C4'-P-C4' energy: -41.767 flat angles P-C4'-P energy: -28.758 tors. eta vs tors. theta energy: -60.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -543.508445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.508445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.508445 (E_RNA) where: Base-Base interactions energy: -363.941 where: short stacking energy: -158.866 Base-Backbone interact. energy: -2.340 local terms energy: -177.227881 where: bonds (distance) C4'-P energy: -39.442 bonds (distance) P-C4' energy: -33.666 flat angles C4'-P-C4' energy: -36.201 flat angles P-C4'-P energy: -16.710 tors. eta vs tors. theta energy: -51.209 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: 6 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -454.926836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.926836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.926836 (E_RNA) where: Base-Base interactions energy: -308.560 where: short stacking energy: -140.956 Base-Backbone interact. energy: -1.061 local terms energy: -145.305685 where: bonds (distance) C4'-P energy: -25.098 bonds (distance) P-C4' energy: -34.152 flat angles C4'-P-C4' energy: -38.271 flat angles P-C4'-P energy: -15.996 tors. eta vs tors. theta energy: -31.789 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: 7, replica: 8 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -425.350729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.350729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.350729 (E_RNA) where: Base-Base interactions energy: -287.181 where: short stacking energy: -118.830 Base-Backbone interact. energy: 1.887 local terms energy: -140.056212 where: bonds (distance) C4'-P energy: -37.991 bonds (distance) P-C4' energy: -41.192 flat angles C4'-P-C4' energy: -22.639 flat angles P-C4'-P energy: -12.911 tors. eta vs tors. theta energy: -25.324 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: 8, replica: 1 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -243.139605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.139605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.139605 (E_RNA) where: Base-Base interactions energy: -123.045 where: short stacking energy: -76.015 Base-Backbone interact. energy: -0.339 local terms energy: -119.755646 where: bonds (distance) C4'-P energy: -29.706 bonds (distance) P-C4' energy: -38.169 flat angles C4'-P-C4' energy: -19.678 flat angles P-C4'-P energy: -23.072 tors. eta vs tors. theta energy: -9.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -284.984055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.984055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.984055 (E_RNA) where: Base-Base interactions energy: -163.612 where: short stacking energy: -91.708 Base-Backbone interact. energy: -0.994 local terms energy: -120.378605 where: bonds (distance) C4'-P energy: -18.411 bonds (distance) P-C4' energy: -34.870 flat angles C4'-P-C4' energy: -35.278 flat angles P-C4'-P energy: -23.111 tors. eta vs tors. theta energy: -8.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -204.255678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.255678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.255678 (E_RNA) where: Base-Base interactions energy: -100.512 where: short stacking energy: -65.954 Base-Backbone interact. energy: -0.995 local terms energy: -102.748322 where: bonds (distance) C4'-P energy: -30.172 bonds (distance) P-C4' energy: -30.482 flat angles C4'-P-C4' energy: -18.932 flat angles P-C4'-P energy: -14.433 tors. eta vs tors. theta energy: -8.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -636.491328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.491328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.491328 (E_RNA) where: Base-Base interactions energy: -436.880 where: short stacking energy: -182.019 Base-Backbone interact. energy: -1.372 local terms energy: -198.239841 where: bonds (distance) C4'-P energy: -38.952 bonds (distance) P-C4' energy: -33.804 flat angles C4'-P-C4' energy: -40.330 flat angles P-C4'-P energy: -30.732 tors. eta vs tors. theta energy: -54.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -647.592855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.592855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.592855 (E_RNA) where: Base-Base interactions energy: -443.758 where: short stacking energy: -184.646 Base-Backbone interact. energy: -0.828 local terms energy: -203.007388 where: bonds (distance) C4'-P energy: -35.685 bonds (distance) P-C4' energy: -38.907 flat angles C4'-P-C4' energy: -41.820 flat angles P-C4'-P energy: -30.300 tors. eta vs tors. theta energy: -56.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -600.525859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.525859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.525859 (E_RNA) where: Base-Base interactions energy: -404.459 where: short stacking energy: -175.464 Base-Backbone interact. energy: -0.923 local terms energy: -195.144119 where: bonds (distance) C4'-P energy: -31.669 bonds (distance) P-C4' energy: -43.564 flat angles C4'-P-C4' energy: -39.502 flat angles P-C4'-P energy: -27.214 tors. eta vs tors. theta energy: -53.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -587.442989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.442989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.442989 (E_RNA) where: Base-Base interactions energy: -397.982 where: short stacking energy: -177.163 Base-Backbone interact. energy: -0.330 local terms energy: -189.130916 where: bonds (distance) C4'-P energy: -42.375 bonds (distance) P-C4' energy: -35.837 flat angles C4'-P-C4' energy: -38.393 flat angles P-C4'-P energy: -26.586 tors. eta vs tors. theta energy: -45.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -558.764745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.764745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.764745 (E_RNA) where: Base-Base interactions energy: -371.118 where: short stacking energy: -154.112 Base-Backbone interact. energy: -0.483 local terms energy: -187.163828 where: bonds (distance) C4'-P energy: -40.344 bonds (distance) P-C4' energy: -39.927 flat angles C4'-P-C4' energy: -38.013 flat angles P-C4'-P energy: -22.357 tors. eta vs tors. theta energy: -46.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -469.263230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.263230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.263230 (E_RNA) where: Base-Base interactions energy: -307.576 where: short stacking energy: -143.700 Base-Backbone interact. energy: -2.062 local terms energy: -159.625434 where: bonds (distance) C4'-P energy: -38.680 bonds (distance) P-C4' energy: -33.943 flat angles C4'-P-C4' energy: -34.693 flat angles P-C4'-P energy: -19.582 tors. eta vs tors. theta energy: -32.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -452.613541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.613541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.613541 (E_RNA) where: Base-Base interactions energy: -303.114 where: short stacking energy: -127.300 Base-Backbone interact. energy: -0.957 local terms energy: -148.542092 where: bonds (distance) C4'-P energy: -28.989 bonds (distance) P-C4' energy: -26.958 flat angles C4'-P-C4' energy: -42.956 flat angles P-C4'-P energy: -19.772 tors. eta vs tors. theta energy: -29.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -273.039692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.039692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.039692 (E_RNA) where: Base-Base interactions energy: -145.689 where: short stacking energy: -90.632 Base-Backbone interact. energy: -0.988 local terms energy: -126.362826 where: bonds (distance) C4'-P energy: -32.889 bonds (distance) P-C4' energy: -34.403 flat angles C4'-P-C4' energy: -25.168 flat angles P-C4'-P energy: -20.348 tors. eta vs tors. theta energy: -13.555 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: 9, replica: 4 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -288.996268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.996268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.996268 (E_RNA) where: Base-Base interactions energy: -175.870 where: short stacking energy: -84.730 Base-Backbone interact. energy: 0.074 local terms energy: -113.200414 where: bonds (distance) C4'-P energy: -32.265 bonds (distance) P-C4' energy: -37.985 flat angles C4'-P-C4' energy: -17.300 flat angles P-C4'-P energy: -14.455 tors. eta vs tors. theta energy: -11.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -207.232107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.232107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.232107 (E_RNA) where: Base-Base interactions energy: -95.931 where: short stacking energy: -60.061 Base-Backbone interact. energy: -0.988 local terms energy: -110.312884 where: bonds (distance) C4'-P energy: -29.550 bonds (distance) P-C4' energy: -37.171 flat angles C4'-P-C4' energy: -28.473 flat angles P-C4'-P energy: -6.664 tors. eta vs tors. theta energy: -8.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -640.756069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.756069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.756069 (E_RNA) where: Base-Base interactions energy: -440.946 where: short stacking energy: -189.342 Base-Backbone interact. energy: -1.151 local terms energy: -198.658713 where: bonds (distance) C4'-P energy: -34.719 bonds (distance) P-C4' energy: -40.523 flat angles C4'-P-C4' energy: -39.977 flat angles P-C4'-P energy: -28.598 tors. eta vs tors. theta energy: -54.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -651.163495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.163495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.163495 (E_RNA) where: Base-Base interactions energy: -464.912 where: short stacking energy: -194.274 Base-Backbone interact. energy: 0.151 local terms energy: -186.402210 where: bonds (distance) C4'-P energy: -34.520 bonds (distance) P-C4' energy: -38.187 flat angles C4'-P-C4' energy: -35.103 flat angles P-C4'-P energy: -25.851 tors. eta vs tors. theta energy: -52.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -622.075599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.075599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.075599 (E_RNA) where: Base-Base interactions energy: -425.396 where: short stacking energy: -189.556 Base-Backbone interact. energy: -0.393 local terms energy: -196.285899 where: bonds (distance) C4'-P energy: -32.330 bonds (distance) P-C4' energy: -35.301 flat angles C4'-P-C4' energy: -43.152 flat angles P-C4'-P energy: -26.190 tors. eta vs tors. theta energy: -59.312 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: 489 Temperature: 1.050000 Total energy: -606.258633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.258633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.258633 (E_RNA) where: Base-Base interactions energy: -411.438 where: short stacking energy: -181.204 Base-Backbone interact. energy: -0.087 local terms energy: -194.734252 where: bonds (distance) C4'-P energy: -37.699 bonds (distance) P-C4' energy: -37.786 flat angles C4'-P-C4' energy: -38.456 flat angles P-C4'-P energy: -24.758 tors. eta vs tors. theta energy: -56.036 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: 2 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -556.096323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.096323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.096323 (E_RNA) where: Base-Base interactions energy: -364.336 where: short stacking energy: -164.083 Base-Backbone interact. energy: -0.335 local terms energy: -191.426044 where: bonds (distance) C4'-P energy: -37.004 bonds (distance) P-C4' energy: -41.680 flat angles C4'-P-C4' energy: -40.737 flat angles P-C4'-P energy: -24.242 tors. eta vs tors. theta energy: -47.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -460.455825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.455825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.455825 (E_RNA) where: Base-Base interactions energy: -302.086 where: short stacking energy: -135.831 Base-Backbone interact. energy: 0.194 local terms energy: -158.563907 where: bonds (distance) C4'-P energy: -31.338 bonds (distance) P-C4' energy: -34.820 flat angles C4'-P-C4' energy: -31.494 flat angles P-C4'-P energy: -20.456 tors. eta vs tors. theta energy: -40.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -410.162687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.162687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.162687 (E_RNA) where: Base-Base interactions energy: -292.572 where: short stacking energy: -114.485 Base-Backbone interact. energy: -1.498 local terms energy: -116.093413 where: bonds (distance) C4'-P energy: -29.444 bonds (distance) P-C4' energy: -20.069 flat angles C4'-P-C4' energy: -29.991 flat angles P-C4'-P energy: -14.846 tors. eta vs tors. theta energy: -21.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -338.987986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.987986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.987986 (E_RNA) where: Base-Base interactions energy: -193.076 where: short stacking energy: -104.123 Base-Backbone interact. energy: 1.726 local terms energy: -147.637985 where: bonds (distance) C4'-P energy: -34.925 bonds (distance) P-C4' energy: -32.345 flat angles C4'-P-C4' energy: -36.078 flat angles P-C4'-P energy: -27.137 tors. eta vs tors. theta energy: -17.153 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: 9, replica: 1 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -251.294497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.294497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.294497 (E_RNA) where: Base-Base interactions energy: -150.599 where: short stacking energy: -85.508 Base-Backbone interact. energy: 0.213 local terms energy: -100.908955 where: bonds (distance) C4'-P energy: -26.970 bonds (distance) P-C4' energy: -27.859 flat angles C4'-P-C4' energy: -14.855 flat angles P-C4'-P energy: -17.449 tors. eta vs tors. theta energy: -13.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -173.883679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.883679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.883679 (E_RNA) where: Base-Base interactions energy: -76.778 where: short stacking energy: -44.033 Base-Backbone interact. energy: 2.282 local terms energy: -99.386987 where: bonds (distance) C4'-P energy: -31.261 bonds (distance) P-C4' energy: -35.803 flat angles C4'-P-C4' energy: -29.537 flat angles P-C4'-P energy: -14.326 tors. eta vs tors. theta energy: 11.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -655.039631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.039631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.039631 (E_RNA) where: Base-Base interactions energy: -450.145 where: short stacking energy: -185.444 Base-Backbone interact. energy: -1.494 local terms energy: -203.400091 where: bonds (distance) C4'-P energy: -36.534 bonds (distance) P-C4' energy: -41.747 flat angles C4'-P-C4' energy: -40.997 flat angles P-C4'-P energy: -28.320 tors. eta vs tors. theta energy: -55.802 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: 2, replica: 3 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -633.190345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.190345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.190345 (E_RNA) where: Base-Base interactions energy: -443.645 where: short stacking energy: -180.798 Base-Backbone interact. energy: -0.395 local terms energy: -189.150930 where: bonds (distance) C4'-P energy: -33.977 bonds (distance) P-C4' energy: -38.901 flat angles C4'-P-C4' energy: -41.177 flat angles P-C4'-P energy: -28.011 tors. eta vs tors. theta energy: -47.085 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: 10 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -604.288463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.288463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.288463 (E_RNA) where: Base-Base interactions energy: -412.991 where: short stacking energy: -189.461 Base-Backbone interact. energy: -1.059 local terms energy: -190.238754 where: bonds (distance) C4'-P energy: -32.039 bonds (distance) P-C4' energy: -32.524 flat angles C4'-P-C4' energy: -39.496 flat angles P-C4'-P energy: -29.132 tors. eta vs tors. theta energy: -57.048 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: 7 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -587.055622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.055622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.055622 (E_RNA) where: Base-Base interactions energy: -401.451 where: short stacking energy: -166.628 Base-Backbone interact. energy: -0.012 local terms energy: -185.592230 where: bonds (distance) C4'-P energy: -31.245 bonds (distance) P-C4' energy: -34.721 flat angles C4'-P-C4' energy: -39.041 flat angles P-C4'-P energy: -25.418 tors. eta vs tors. theta energy: -55.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -550.673966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.673966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.673966 (E_RNA) where: Base-Base interactions energy: -390.331 where: short stacking energy: -155.972 Base-Backbone interact. energy: -1.065 local terms energy: -159.277533 where: bonds (distance) C4'-P energy: -33.874 bonds (distance) P-C4' energy: -28.092 flat angles C4'-P-C4' energy: -36.344 flat angles P-C4'-P energy: -18.837 tors. eta vs tors. theta energy: -42.131 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: 8 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -488.893541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.893541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.893541 (E_RNA) where: Base-Base interactions energy: -312.683 where: short stacking energy: -143.450 Base-Backbone interact. energy: -0.914 local terms energy: -175.296711 where: bonds (distance) C4'-P energy: -35.792 bonds (distance) P-C4' energy: -36.379 flat angles C4'-P-C4' energy: -36.623 flat angles P-C4'-P energy: -30.508 tors. eta vs tors. theta energy: -35.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -368.211211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.211211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.211211 (E_RNA) where: Base-Base interactions energy: -225.664 where: short stacking energy: -103.773 Base-Backbone interact. energy: 2.132 local terms energy: -144.679335 where: bonds (distance) C4'-P energy: -34.081 bonds (distance) P-C4' energy: -35.643 flat angles C4'-P-C4' energy: -35.040 flat angles P-C4'-P energy: -19.550 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: 8, replica: 6 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -413.191284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.191284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.191284 (E_RNA) where: Base-Base interactions energy: -286.118 where: short stacking energy: -125.372 Base-Backbone interact. energy: -1.012 local terms energy: -126.061467 where: bonds (distance) C4'-P energy: -25.944 bonds (distance) P-C4' energy: -33.713 flat angles C4'-P-C4' energy: -22.344 flat angles P-C4'-P energy: -18.137 tors. eta vs tors. theta energy: -25.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -207.331388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.331388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.331388 (E_RNA) where: Base-Base interactions energy: -73.258 where: short stacking energy: -69.331 Base-Backbone interact. energy: -0.677 local terms energy: -133.396634 where: bonds (distance) C4'-P energy: -38.020 bonds (distance) P-C4' energy: -35.722 flat angles C4'-P-C4' energy: -24.291 flat angles P-C4'-P energy: -25.060 tors. eta vs tors. theta energy: -10.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -240.546265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.546265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.546265 (E_RNA) where: Base-Base interactions energy: -113.575 where: short stacking energy: -66.549 Base-Backbone interact. energy: -0.683 local terms energy: -126.288295 where: bonds (distance) C4'-P energy: -35.936 bonds (distance) P-C4' energy: -34.631 flat angles C4'-P-C4' energy: -32.219 flat angles P-C4'-P energy: -20.342 tors. eta vs tors. theta energy: -3.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -664.904656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.904656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.904656 (E_RNA) where: Base-Base interactions energy: -463.160 where: short stacking energy: -192.477 Base-Backbone interact. energy: -1.342 local terms energy: -200.403236 where: bonds (distance) C4'-P energy: -35.734 bonds (distance) P-C4' energy: -36.225 flat angles C4'-P-C4' energy: -38.529 flat angles P-C4'-P energy: -32.019 tors. eta vs tors. theta energy: -57.896 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: 10 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -606.966451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.966451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.966451 (E_RNA) where: Base-Base interactions energy: -412.712 where: short stacking energy: -173.603 Base-Backbone interact. energy: -0.489 local terms energy: -193.764958 where: bonds (distance) C4'-P energy: -33.679 bonds (distance) P-C4' energy: -41.505 flat angles C4'-P-C4' energy: -40.151 flat angles P-C4'-P energy: -26.308 tors. eta vs tors. theta energy: -52.123 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: 3 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -603.674642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.674642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.674642 (E_RNA) where: Base-Base interactions energy: -416.949 where: short stacking energy: -156.645 Base-Backbone interact. energy: -0.277 local terms energy: -186.448934 where: bonds (distance) C4'-P energy: -31.924 bonds (distance) P-C4' energy: -35.636 flat angles C4'-P-C4' energy: -38.802 flat angles P-C4'-P energy: -27.669 tors. eta vs tors. theta energy: -52.417 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: 7 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -584.957893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.957893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.957893 (E_RNA) where: Base-Base interactions energy: -401.699 where: short stacking energy: -176.719 Base-Backbone interact. energy: -0.494 local terms energy: -182.765442 where: bonds (distance) C4'-P energy: -28.609 bonds (distance) P-C4' energy: -37.262 flat angles C4'-P-C4' energy: -36.068 flat angles P-C4'-P energy: -28.876 tors. eta vs tors. theta energy: -51.950 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: 2 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -577.467372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.467372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.467372 (E_RNA) where: Base-Base interactions energy: -393.207 where: short stacking energy: -170.274 Base-Backbone interact. energy: -0.861 local terms energy: -183.398859 where: bonds (distance) C4'-P energy: -29.966 bonds (distance) P-C4' energy: -36.417 flat angles C4'-P-C4' energy: -34.395 flat angles P-C4'-P energy: -26.464 tors. eta vs tors. theta energy: -56.156 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: 8 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -457.484207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.484207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.484207 (E_RNA) where: Base-Base interactions energy: -307.782 where: short stacking energy: -128.412 Base-Backbone interact. energy: -1.100 local terms energy: -148.602222 where: bonds (distance) C4'-P energy: -41.116 bonds (distance) P-C4' energy: -33.122 flat angles C4'-P-C4' energy: -33.717 flat angles P-C4'-P energy: -13.207 tors. eta vs tors. theta energy: -27.441 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: 4 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -398.760717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.760717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.760717 (E_RNA) where: Base-Base interactions energy: -253.068 where: short stacking energy: -142.708 Base-Backbone interact. energy: -1.685 local terms energy: -144.007785 where: bonds (distance) C4'-P energy: -29.480 bonds (distance) P-C4' energy: -33.829 flat angles C4'-P-C4' energy: -29.448 flat angles P-C4'-P energy: -22.359 tors. eta vs tors. theta energy: -28.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -371.733076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.733076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.733076 (E_RNA) where: Base-Base interactions energy: -236.740 where: short stacking energy: -108.058 Base-Backbone interact. energy: 1.033 local terms energy: -136.026166 where: bonds (distance) C4'-P energy: -32.640 bonds (distance) P-C4' energy: -35.453 flat angles C4'-P-C4' energy: -31.017 flat angles P-C4'-P energy: -21.781 tors. eta vs tors. theta energy: -15.134 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: 9 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -186.784940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.784940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.784940 (E_RNA) where: Base-Base interactions energy: -78.822 where: short stacking energy: -58.631 Base-Backbone interact. energy: 1.100 local terms energy: -109.062572 where: bonds (distance) C4'-P energy: -35.341 bonds (distance) P-C4' energy: -31.776 flat angles C4'-P-C4' energy: -31.099 flat angles P-C4'-P energy: -15.191 tors. eta vs tors. theta energy: 4.344 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: 10, replica: 1 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -244.811833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.811833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.811833 (E_RNA) where: Base-Base interactions energy: -135.662 where: short stacking energy: -75.190 Base-Backbone interact. energy: -0.885 local terms energy: -108.264552 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -28.467 flat angles C4'-P-C4' energy: -27.986 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: -5.781 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) out arg RESULTS//1/S6-3-c018c743_01 DONE DONE ================================== temp. level: 1, replica: 5 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -655.236318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.236318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.236318 (E_RNA) where: Base-Base interactions energy: -447.797 where: short stacking energy: -193.119 Base-Backbone interact. energy: -0.557 local terms energy: -206.882352 where: bonds (distance) C4'-P energy: -35.186 bonds (distance) P-C4' energy: -46.101 flat angles C4'-P-C4' energy: -38.896 flat angles P-C4'-P energy: -34.212 tors. eta vs tors. theta energy: -52.488 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: 2, replica: 10 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -624.442754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.442754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.442754 (E_RNA) where: Base-Base interactions energy: -418.032 where: short stacking energy: -171.116 Base-Backbone interact. energy: -0.386 local terms energy: -206.024245 where: bonds (distance) C4'-P energy: -37.351 bonds (distance) P-C4' energy: -43.996 flat angles C4'-P-C4' energy: -39.116 flat angles P-C4'-P energy: -34.160 tors. eta vs tors. theta energy: -51.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -602.119926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.119926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.119926 (E_RNA) where: Base-Base interactions energy: -422.570 where: short stacking energy: -172.675 Base-Backbone interact. energy: -0.428 local terms energy: -179.122058 where: bonds (distance) C4'-P energy: -32.794 bonds (distance) P-C4' energy: -36.665 flat angles C4'-P-C4' energy: -37.101 flat angles P-C4'-P energy: -24.998 tors. eta vs tors. theta energy: -47.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -561.512565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.512565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.512565 (E_RNA) where: Base-Base interactions energy: -386.599 where: short stacking energy: -176.180 Base-Backbone interact. energy: -0.602 local terms energy: -174.310738 where: bonds (distance) C4'-P energy: -26.865 bonds (distance) P-C4' energy: -32.499 flat angles C4'-P-C4' energy: -39.001 flat angles P-C4'-P energy: -25.880 tors. eta vs tors. theta energy: -50.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -568.006986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.006986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.006986 (E_RNA) where: Base-Base interactions energy: -392.178 where: short stacking energy: -157.074 Base-Backbone interact. energy: 1.036 local terms energy: -176.865538 where: bonds (distance) C4'-P energy: -27.179 bonds (distance) P-C4' energy: -38.320 flat angles C4'-P-C4' energy: -37.869 flat angles P-C4'-P energy: -25.548 tors. eta vs tors. theta energy: -47.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -437.387953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.387953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.387953 (E_RNA) where: Base-Base interactions energy: -291.652 where: short stacking energy: -126.307 Base-Backbone interact. energy: 0.976 local terms energy: -146.711522 where: bonds (distance) C4'-P energy: -31.361 bonds (distance) P-C4' energy: -36.923 flat angles C4'-P-C4' energy: -29.769 flat angles P-C4'-P energy: -20.755 tors. eta vs tors. theta energy: -27.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -353.431810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.431810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.431810 (E_RNA) where: Base-Base interactions energy: -226.988 where: short stacking energy: -101.750 Base-Backbone interact. energy: 1.315 local terms energy: -127.758631 where: bonds (distance) C4'-P energy: -37.457 bonds (distance) P-C4' energy: -28.031 flat angles C4'-P-C4' energy: -29.304 flat angles P-C4'-P energy: -20.807 tors. eta vs tors. theta energy: -12.160 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: 4 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -351.323913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.323913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.323913 (E_RNA) where: Base-Base interactions energy: -207.403 where: short stacking energy: -92.147 Base-Backbone interact. energy: -1.042 local terms energy: -142.878890 where: bonds (distance) C4'-P energy: -38.159 bonds (distance) P-C4' energy: -36.616 flat angles C4'-P-C4' energy: -27.560 flat angles P-C4'-P energy: -22.442 tors. eta vs tors. theta energy: -18.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -180.915069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.915069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.915069 (E_RNA) where: Base-Base interactions energy: -56.259 where: short stacking energy: -52.456 Base-Backbone interact. energy: -0.638 local terms energy: -124.017909 where: bonds (distance) C4'-P energy: -37.029 bonds (distance) P-C4' energy: -40.805 flat angles C4'-P-C4' energy: -34.103 flat angles P-C4'-P energy: -20.026 tors. eta vs tors. theta energy: 7.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -169.267403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.267403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.267403 (E_RNA) where: Base-Base interactions energy: -75.476 where: short stacking energy: -46.579 Base-Backbone interact. energy: -0.503 local terms energy: -93.288815 where: bonds (distance) C4'-P energy: -33.561 bonds (distance) P-C4' energy: -32.843 flat angles C4'-P-C4' energy: -28.816 flat angles P-C4'-P energy: 1.808 tors. eta vs tors. theta energy: 0.123 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) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE